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Chemical structure of Complanatin I

GC68892

Complanatin I

Also known as [(3S,4R,5R,6S)-4,5-dihydroxy-2-[4-[5-hydroxy-7-methoxy-4-oxo-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] (2E,4E)-5-[(1R,3S,5S,8R)-3,8-dihydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoate

Complanatin I is a natural product that can be isolated from Astragalus complanatus

ChemicalCAS138505-45-0MW888.86FormulaC43H52O20
CAS number
138505-45-0
Molecular weight
888.86
Formula
C43H52O20
InChIKey
PUGHVEFZEJLZSW-LTXLENDNSA-N
Catalogue number
GC68892
Brand
GLPBIO
Computed properties PubChem CID 171370379 · XLogP 0.9 · TPSA 310 Ų · H-bond donors 10
XLogP
0.9
TPSA
310 Ų
H-bond donors
10
H-bond acceptors
20
Rotatable bonds
13
Heavy atoms
63

SMILES C/C(=C\C(=O)O[C@H]1[C@@H]([C@H]([C@@H](OC1OC2=CC=C(C=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)CO)O)O)/C=C/[C@]6([C@@]7(C[C@@H](C[C@@]6(OC7)C)O)C)O

Computed descriptors from PubChem (CID 171370379), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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