Ibisterol sulfate

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Basic information

CAS: 148101-50-2
Standard SMILES: CC(C)C1(CC[C@@H](C)[C@H]2CC[C@@]3(C)C4C[C@H](OS(=O)(=O)O)C5C[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C[C@]5(C)C4=CC[C@]23C)CC1C
InChIKey: FWGYFSFKAJGECF-HJDVAISOSA-N
Molecular formula: C31H52O12S3
Average molar mass: 712.9 g/mol
Monoisotopic mass: 712.26209061

Names & identifiers

Preferred name: Ibisterol sulfate
IUPAC: [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate

Names & synonyms

Ibisterol sulfate148101-50-2CHEMBL1207126DTXSID50332409(1R,3aS,5S,7S,8S,9aS,11aR)-3a,9a,11a-Trimethyl-1-{(2R)-4-[2-methyl-1-(propan-2-yl)cyclopropyl]butan-2-yl}-2,3,3a,3b,4,5,5a,6,7,8,9,9a,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triyl tris(hydrogen sulfate)[(2S,3S,6S,10S,13R,14S,17R)-17-[(1R)-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate14-Methyl-2,3-[2,3-[2-methyl-1-(1-methylethyl)cyclopropyl]-24-norchol-9(11)-ene-2,3,6-triol, tris(hydrogen sulfate), (2.beta.,3.alpha.,6.alpha.)

Database identifiers

CAS: 148101-50-2
PubChem CID: 455338
DTXSID: DTXSID50332409
ChEMBL: CHEMBL1207126

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 216 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 12
Rotatable bonds: 11
Heavy atoms: 46
Formal charge: 0
Complexity: 1,540

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Compound notes

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