17-Iodoandrosta-5,16-dien-3beta-ol - ≥98% , CAS No.32138-69-5

CAS: 32138-69-5 Cat. No.: I303431 Molecular Weight: 398.33 EC Number: 692-056-3

GRADE & PURITY ≥98%

Synonyms

SCHEMBL939291 | (3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | AKOS016004244 | DHZJEYGWSNDRGN-USOAJAOKSA-N | P16973 | A875694 | MFCD00199204 | (3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethy

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL939291 | (3S, 8R, 9S, 10R, 13S, 14S)-17-iodo-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 11, 12, 14, 15-decahydro-1H-cyclopenta[a]phenanthren-3-ol | AKOS016004244 | DHZJEYGWSNDRGN-USOAJAOKSA-N | P16973 | A875694 | MFCD00199204 | (3S, 8R, 9S, 10R, 13S, 14S)-17-Iodo-10, 13-dimethy

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197122
• Canonical Smiles: CC12CCC(CC1=CCC3C2CCC4(C3CC=C4I)C)O
• IUPAC Name: (3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
• InChIKey: DHZJEYGWSNDRGN-USOAJAOKSA-N
• INCHI: 1S/C19H27IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,6,13-16,21H,4-5,7-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4I)C)O
• Molecular Weight: 398.33
• Reaxy-Rn: 2058657
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2058657&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: Halogenated steroids 3-beta-hydroxysteroids 3-beta-hydroxy delta-5-steroids Delta-5-steroids Secondary alcohols Cyclic alcohols and derivatives Vinyl iodides Iodoalkenes Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Androgen-skeleton - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - 17-halo-steroid - Halo-steroid - Hydroxysteroid - Delta-5-steroid - Cyclic alcohol - Secondary alcohol - Vinyl halide - Vinyl iodide - Haloalkene - Iodoalkene - Organoiodide - Organohalogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• 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: 398.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 398.111 Da
• Monoisotopic Mass: 398.111 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 522.000
• 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