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Chemical structure of 3-O-beta-Allopyranosyl-(1->4)-beta-oleandropyranosyl-11-O-isobutyryl-12-O-acetyltenacigenin B

GC35118

3-O-beta-Allopyranosyl-(1->4)-beta-oleandropyranosyl-11-O-isobutyryl-12-O-acetyltenacigenin B

Also known as [(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-6-acetyl-8-acetyloxy-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylpropanoate

3-O-beta-Allopyranosyl-(1->4)-beta-oleandropyranosyl-11-O-isobutyryl-12-O-acetyltenacigenin B is a chemical constituent of the plant Poria cocos

ChemicalCAS1260252-18-3MW780.94FormulaC41H64O14
CAS number
1260252-18-3
Molecular weight
780.94
Formula
C41H64O14
Solubility
Soluble in DMSO
InChIKey
DAXMBTMYJCYTRG-IRCPNMLKSA-N
Catalogue number
GC35118
Brand
GLPBIO
Computed properties PubChem CID 102258917 · XLogP 2.9 · TPSA 178 Ų · H-bond donors 2
XLogP
2.9
TPSA
178 Ų
H-bond donors
2
H-bond acceptors
14
Rotatable bonds
12
Heavy atoms
55

SMILES C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@H]7C(=O)C)C)OC(=O)C)OC(=O)C(C)C)C)C)O)OC)O

Computed descriptors from PubChem (CID 102258917), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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