CID 180969

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Basic information

CAS: 101365-12-2
Standard SMILES: CO[C@@H]1C=C2[C@H](CCC(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@]2(C)CC[C@]3(C)C([C@H](C)CCC=C(C)C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C[C@@]3(C)C12
InChIKey: RVSNXISMZROFAY-RRVVCHCFSA-N
Molecular formula: C42H70O12
Average molar mass: 767 g/mol
Monoisotopic mass: 766.48672766

Names & identifiers

Preferred name: CID 180969
IUPAC: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(7R,9S,10R,13R,14S,16S)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxane-3,4,5-triol

Names & synonyms

Hebevinoside X101365-12-2DTXSID70906085(4R,7R,8xi,17xi)-7-Methoxy-9alpha,10,14-trimethyl-1-(beta-D-xylopyranosyloxy)-4,9-cyclo-9,10-secocholesta-5,24-dien-16beta-yl beta-D-allopyranoside7-Methoxy-9,10,14-trimethyl-1-(pentopyranosyloxy)-4,9-cyclo-9,10-secocholesta-5,24-dien-16-yl hexopyranoside

Database identifiers

CAS: 101365-12-2
PubChem CID: 180969
DTXSID: DTXSID70906085

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 188 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 12
Rotatable bonds: 10
Heavy atoms: 54
Formal charge: 0
Complexity: 1,380

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Compound notes

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