Basic information
- CAS
108619-67-6- Standard SMILES
CS[C@H]1CCC2C3CCc4cc(O)ccc4C3CCC21C- InChIKey
HKULWYSNQPZVSM-NNGLDNROSA-N- Molecular formula
- C19H26OS
- Average molar mass
- 302.5 g/mol
- Monoisotopic mass
- 302.17043662
Names & identifiers
- Preferred name
- 17-(Methylsulfanyl)estra-1(10),2,4-trien-3-ol
- IUPAC
- (17S)-13-methyl-17-methylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Names & synonyms
DTXSID60910792108619-67-617-(Methylsulfanyl)estra-1(10),2,4-trien-3-ol17alpha-(Methylsulfanyl)estra-1(10),2,4-trien-3-ol
Database identifiers
- CAS
108619-67-6- PubChem CID
- 60256
- DTXSID
DTXSID60910792
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 45.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 397
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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