Estromustine , CAS No.62899-40-5

CAS: 62899-40-5 Cat. No.: E1015350 Formula: C₂₃H₂₉Cl₂NO₃ Molecular Weight: 438.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

MODULATOR

Names and Identifiers

Canonical Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl

IUPAC Name

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

InChIKey

AXWYROHIFVWHMR-UGTOYMOASA-N

INCHI

1S/C23H29Cl2NO3/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/h3,5,14,18-20H,2,4,6-13H2,1H3/t18-,19-,20+,23+/m1/s1

Molecular Weight

438.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-oxosteroids Phenanthrenes and derivatives Tetralins Nitrogen mustard compounds Carbamate esters Organic carbonic acids and derivatives Ketones Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Oxosteroid - 17-oxosteroid - Estrane-skeleton - Phenanthrene - Tetralin - Nitrogen mustard - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Ketone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aromatic homopolycyclic compound
• Description: 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: Not available

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

Chemical and Physical Properties

• Molecular Weight: 438.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 437.152 Da
• Monoisotopic Mass: 437.152 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 623.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 62899-40-5, the molecular formula is C23H29Cl2NO3, and the molecular weight is 438.400 g/mol. InChIKey AXWYROHIFVWHMR-UGTOYMOASA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.