Basic information
- CAS
17990-63-5- Standard SMILES
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC2(SCC(=O)O)SCC(=O)O- InChIKey
BPKFRRUYPHJVMX-ASOAYHERSA-N- Molecular formula
- C23H34O5S2
- Average molar mass
- 454.6 g/mol
- Monoisotopic mass
- 454.18476653
Names & identifiers
- Preferred name
- 3beta-Hydroxyandrost-5-en-17-one bis(carboxymethyl)mercaptole
- IUPAC
- 2-[[(3S,8R,9S,10R,13S,14S)-17-(carboxymethylsulfanyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]sulfanyl]acetic acid
Names & synonyms
17990-63-5UNII-EXQ915206OEXQ915206O3beta-Hydroxyandrost-5-en-17-one bis(carboxymethyl)mercaptoleNSC 45417NSC-45417DTXSID90170882((3.BETA.-HYDROXYANDROST-5-EN-17-YLIDENE)DITHIO)DI-ACETIC ACID3.BETA.-HYDROXYANDROST-5-EN-17-ONE BIS(CARBOXYMETHYL)MERCAPTOLEACETIC ACID, ((3.BETA.-HYDROXYANDROST-5-EN-17-YLIDENE)DITHIO)DI-ANDROST-5-EN-17-ONE, 3.BETA.-HYDROXY-, BIS(CARBOXYMETHYL)MERCAPTOLERefChem:95684
Show more names
DTXCID7093373((3BETA-HYDROXYANDROST-5-EN-17-YLIDENE)DITHIO)DI-ACETIC ACIDACETIC ACID, ((3BETA-HYDROXYANDROST-5-EN-17-YLIDENE)DITHIO)DI-ANDROST-5-EN-17-ONE, 3BETA-HYDROXY-, BIS(CARBOXYMETHYL)MERCAPTOLENSC45417Q272774152,2'-[(3-Hydroxy-3beta-androst-5-ene-17,17-diyl)bis(sulfanediyl)]diacetic acid
Database identifiers
- CAS
17990-63-5- PubChem CID
- 239807
- DTXSID
DTXSID90170882- UNII
- EXQ915206O
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 734
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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