16-Deidropregnnenolone - Moligand™,≥98% , CAS No.1162-53-4

CAS: 1162-53-4 Cat. No.: D302255 Formula: C₂₁H₃₀O₂ Peso molecolare: 314.47

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Panoramica

Pregnenolone impurity 1 is an impurity of Pregnenolone.

Specifications

Sinonimi

UNII-VFQ03H211O | (6Z)-6-Octadecenoic acid | 16-Dehydropregnenolone | NCGC00325004-01 | Pregna-5,16-dien-20-one, 3.beta.-hydroxy- | Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)- | (-)-Pregnadienolone | 16,17-Didehydropregnenolone | 16-Dehydropregnolone | A80

Specifiche e purezza

Moligand™,≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Grado

Moligand™

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

IUPAC Name

1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

InChIKey

YLFRRPUBVUAHSR-RRPFGEQOSA-N

INCHI

1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

Isomeri SMILES

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

Peso molecolare

314.47

Reaxy-Rn

2060240

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2060240&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 20-oxosteroids
• Alternative Parents: Androgens and derivatives 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-5-steroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: 20-oxosteroid - Androgen-skeleton - Androstane-skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 3-beta-hydroxysteroid - Delta-5-steroid - Cyclic alcohol - Ketone - Secondary alcohol - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

Data sources

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

Proprietà chimiche e fisiche

• Peso molecolare: 314.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 314.225 Da
• Monoisotopic Mass: 314.225 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 601.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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