16-Isothiocyanato-20-oxopregn-5-en-3-yl acetate
Basic information
- CAS
6084-04-4- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](N=C=S)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1- InChIKey
OTQCKYVOOJVJQT-SZMXVKILSA-N- Molecular formula
- C24H33NO3S
- Average molar mass
- 415.6 g/mol
- Monoisotopic mass
- 415.21811509
Names & identifiers
- Preferred name
- 16-Isothiocyanato-20-oxopregn-5-en-3-yl acetate
- IUPAC
- [(3S,8S,9S,10R,13S,14S,16R,17R)-17-acetyl-16-isothiocyanato-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- 16 alpha-isothiocyanopregnenolone-3-acetate
- Molecular formula
- C24H33NO3S
- Molecular weight
- 415.58872
Names & synonyms
6084-04-416 Alpha-isothiocyanopregnenolone-3-acetate16-Isothiocyanato-20-oxopregn-5-en-3-yl acetateDTXSID6097631316-Isothiocyanopregnenolone 3-acetate16alpha-Isothiocyanopregnenolone-3-acetate16alpha-Isothiocyanato-20-oxopregn-5-en-3beta-yl acetate3beta-(Acetyloxy)-16alpha-isothiocyanatopregn-5-en-20-one
Database identifiers
- CAS
6084-04-4- PubChem CID
- 193418
- DTXSID
DTXSID60976313
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 800
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Related reactions
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Compound notes
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