Basic information
- CAS
5831-04-9- Standard SMILES
CC(=O)OC1CCC2C3CCC4CC(N=C=O)CCC4(C)C3CCC12C- InChIKey
XKQGJAXUBNFXSR-UHFFFAOYSA-N- Molecular formula
- C22H33NO3
- Average molar mass
- 359.5 g/mol
- Monoisotopic mass
- 359.24604391
Names & identifiers
- Preferred name
- 3-Isocyanatoandrostan-17-yl acetate
- IUPAC
- (3-isocyanato-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
Names & synonyms
5831-04-93-isocyanatoandrostan-17-yl acetateNSC100062DTXSID00973846NSC-100062
Database identifiers
- CAS
5831-04-9- PubChem CID
- 264754
- DTXSID
DTXSID00973846
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 627
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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