Weinbersterol disulfate A
Basic information
- CAS
134515-53-0- Standard SMILES
CC(C)C1(CCC(C)(O)[C@H]2[C@@H](O)CC3C4CC[C@H]5C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]5(C)C4CC[C@@]32C)CC1C- InChIKey
DNLPVXFQHZAMAQ-KRENUUKMSA-N- Molecular formula
- C30H52O10S2
- Average molar mass
- 636.9 g/mol
- Monoisotopic mass
- 636.3001902
Overview
Weinbersterol disulfate A has been reported in Petrosia weinbergi with data available.
Names & identifiers
- Preferred name
- Weinbersterol disulfate A
- IUPAC
- [(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[2-hydroxy-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Names & synonyms
Weinbersterol disulfate ASterol HB99134515-53-024-Norcholane-2,3,16,20-tetrol, 23-(2-methyl-1-(1-methylethyl)cyclopropyl)-, 2,3-bis(hydrogen sulfate), (2beta,3alpha,5alpha,16beta,20xi)-[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[1-hydroxy-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate24-Norcholane-2,3,16,20-tetrol, 23-[2-methyl-1-(1-methylethyl)cyclopropyl]-, 2,3-bis(hydrogen sulfate), (2.beta.,3.alpha.,5.alpha.,16.beta.,20.xi.)-
Database identifiers
- CAS
134515-53-0- PubChem CID
- 452849
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…