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Chemical structure of Dehydrosoyasaponin I methyl ester

GC60751

Dehydrosoyasaponin I methyl ester

Also known as methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

Dehydrosoyasaponin I methyl ester (Soyasaponin Be methyl ester) is a saponin found in Trifolium alexandrinum

ChemicalCAS117210-13-6MW955.13FormulaC49H78O18
CAS number
117210-13-6
Molecular weight
955.13
Formula
C49H78O18
InChIKey
UAQSFFPZBWPNOO-CXWULDEQSA-N
Catalogue number
GC60751
Brand
GLPBIO
Computed properties PubChem CID 9832920 · XLogP 2.4 · TPSA 281 Ų · H-bond donors 9
XLogP
2.4
TPSA
281 Ų
H-bond donors
9
H-bond acceptors
18
Rotatable bonds
10
Heavy atoms
67

SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O

Computed descriptors from PubChem (CID 9832920), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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