Basic information
- Standard SMILES
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)CC[C@@H]12.C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)CC[C@@H]12.O- InChIKey
PDTRPIZCMDWFEB-GHMYYYEKSA-N- Molecular formula
- C54H86N4O5S2
- Average molar mass
- 935.4 g/mol
Names & identifiers
- Preferred name
- 17beta-[(2-(4-Aminosulfonylphenyl)ethyl)amino)-5alpha-androstane Hemihydrate
- IUPAC
- bis(4-[2-[[(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]amino]ethyl]benzenesulfonamide);hydrate
Names & synonyms
17beta-[(2-(4-Aminosulfonylphenyl)ethyl)amino)-5alpha-androstane Hemihydrate17beta-[(2-(4-Aminosulfonylphenyl)ethyl)amino]-5alpha-androstane HemihydrateSCHEMBL9424630PDTRPIZCMDWFEB-GHMYYYEKSA-N
Database identifiers
- PubChem CID
- 88461599
Properties
Computed structural properties
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 771
Related reactions
4 records
Compound notes
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