Estramustine - Moligand™, ≥98% , CAS No.2998-57-4

Name: Estramustine - Moligand™, ≥98% , CAS No.2998-57-4
Brand: Aladdin Scientific
SKU: E275201
Availability: InStock

CAS: 2998-57-4 Cat. No.: E275201 Fórmula: C₂₃H₃₁Cl₂NO₃ Peso molecular: 440.4 Número EC: 221-076-3

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Estramustine - Moligand™, ≥98% CAS No(2998-57-4) by Aladdin Scientific

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CALIDAD & PUREZA Moligand™ ? ≥98%

Synonyms

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate|Carbamic acid, bis(2-chloroethyl)-, 17beta-hydroxyestra-1,3,5(10)-trien-3-yl ester|ESTRAMUSTINE [MI]|estradiol 3-bis(2-chloroethyl)carbamate|estramustine|Estramustina [INN-Spanish]|Estramustinum|(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate|17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)|estramustin|ESTRAMUSTINE [INN]|(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate|Estramustina|Ro-22-2296/000|Estramustine [USAN:INN:BAN]|RO 21-8837|(1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl N,N-bis(2-chloroethyl)carbamate|Estramustina (INN-Spanish)|Estramustinum (INN-Latin)|17.beta.-Estradiol 3-[bis(2-chloroethyl)carbamate]|17beta-(estra-1,3,5(10)-triene-3,17-diol 3-(bis(2-chloroethyl)carbamate))|Ro-222296000|estra-1,3,5(10)-triene-3,17beta-diol, 3-[bis(2-chloroethyl)carbamate]|Estra-1,5(10)-triene-3,17-diol, 3-[bis(2-chloroethyl)carbamate], (17.beta.)-|Estramustinum [INN-Latin]|ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, 3-(BIS(2-CHLOROETHYL)CARBAMATE), (17B)-|Estra-1,3,5(10)-triene-3,17-diol, 3-(bis(2-chloroethyl)carbamate), (17beta)-|estra-1,3,5(10)triene-317beta-diol 3-(N,N-bis-(2-chloroethyl)carbamate)|Estramustin Sodium Phosphate|Ro 22-2296/000|ESTRAMUSTINE [VANDF]|Estradiol 3-(bis(2-chloroethyl)carbamate)|Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate)|Estradiol 3-[bis(2-chloroethyl)carbamate]|ESTRAMUSTINE [USAN]|Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate]|LEO 275|Estradiol, 3-(bis(2-chloroethyl)carbamate)|Estradiol, 3-[bis(2-chloroethyl)carbamate]|Estramustine (USAN/INN)

Storage

Store at 2-8°C

Shipped In

Wet ice

Hoja de especificaciones

Descripción general Especificaciones Nombres e identificadores Datos avanzados Taxonomic Classification Estructura 3D Objetivos asociados (humanos) Objetivos asociados (no humanos) Mecanismos de acción Certificados (CoA, COO, BSE/TSE y tabla de análisis) Propiedades químicas y físicas Calculadoras de soluciones Reseñas

Descripción general

Store at +4°C. The product can be stored for up to 12 months.

Especificaciones

Sinónimos

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Microtubule assembly inhibitor. Inhibits endothelial cell proliferation (IC 50 = 4.5 μM) and down-regulates prostate-specific antigen expression (IC 50 = 10.97 μM). Alkylating and antitumor agent. Active in vitro and in vivo .

Fuente

Synthetic

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

508817063

Sonrisas canónicas

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

IUPAC Name

[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate

InChIKey

FRPJXPJMRWBBIH-RBRWEJTLSA-N

INCHI

1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

Isómeros SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

CAS alternativo

2998-57-4

Número NSC

89201

Términos de entrada MeSH

Emcyt;Estracyt;Estramustin Phosphate;Estramustine;Estramustine Phosphate Sodium;Estramustinphosphate;Leo 275;Leo-275;Leo275;NSC 89199;NSC-89199;NSC89199;Phosphate Sodium, Estramustine;Phosphate, Estramustin

Peso molecular

440.4

Reaxy-Rn

1895835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1895835&ln=

Datos avanzados

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Clase Steroids and steroid derivatives
    - Subclass Estrane steroids

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Clase	Steroids and steroid derivatives
Subclass	Estrane steroids
Intermediate Tree Nodes	Not available
Direct Parent	Estrane steroids
Alternative Parents	17-hydroxysteroids Phenanthrenes and derivatives Tetralins Nitrogen mustard compounds Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Cyclic alcohols and derivatives Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - Nitrogen mustard - Benzenoid - Cyclic alcohol - Carbamic acid ester - Secondary alcohol - Carbonic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Alkyl chloride - Alcohol - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Alkyl halide - Organic oxygen compound - Aromatic homopolycyclic compound
Descripción	This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
External Descriptors	C18 steroids (estrogens) and derivatives
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Estructura 3D

Objetivos asociados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

Discover Target: PTPN11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

Lot Number	Certificate Type	Fecha	Articulo
A2329598	Certificate of Analysis	Aug 06, 2024	E275201
A2329603	Certificate of Analysis	Aug 06, 2024	E275201
A2329619	Certificate of Analysis	Aug 06, 2024	E275201
A2329620	Certificate of Analysis	Aug 06, 2024	E275201
A2329702	Certificate of Analysis	Aug 06, 2024	E275201
A2329703	Certificate of Analysis	Aug 06, 2024	E275201

Solubilidad	Insoluble in water，soluble in DMSO
Índice de refracción	1.58
Punto de ebullición (°C)	565.8° C at 760 mmHg
Punto de fusión (°C)	122-126° C
Peso molecular	440.400 g/mol
XLogP3	4.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	439.168 Da
Monoisotopic Mass	439.168 Da
Topological Polar Surface Area	49.800 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	584.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Estramustine - Moligand™, ≥98% , CAS No.2998-57-4

Descripción general

Especificaciones

Datos avanzados

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