8-O-(beta-Cellobiosyl)-beta-peltatin-A

HCID 189482

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Basic information

CAS: 117249-21-5
Standard SMILES: COc1cc([C@H]2c3cc4c(c(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC
InChIKey: ZUIUSNSWAJOVFA-HSIPCVJKSA-N
Molecular formula: C34H42O18
Average molar mass: 738.7 g/mol
Monoisotopic mass: 738.23711449

Names & identifiers

Preferred name: 8-O-(beta-Cellobiosyl)-beta-peltatin-A
IUPAC: (5aS,8aS,9S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one

Names & synonyms

117249-21-58-O-(beta-Cellobiosyl)-beta-peltatin-ADTXSID20922376NAA66323Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 10-((4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))-(5aS,8aS,9S)-8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl 4-O-hexopyranosylhexopyranoside

Database identifiers

CAS: 117249-21-5
PubChem CID: 189482
DTXSID: DTXSID20922376

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 251 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 18
Rotatable bonds: 10
Heavy atoms: 52
Formal charge: 0
Complexity: 1,200

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