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Chemical structure of Acetylthevetin A

GC76281

Acetylthevetin A

Also known as [(2R,3S,4R,5S,6S)-2-[[(3S,5R,8R,9S,10R,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate

Acetylthevetin A is a natural product isolated from oleander (Cascabela thevetioides)

ChemicalCAS1356494-03-5MW914.98FormulaC44H66O20
CAS number
1356494-03-5
Molecular weight
914.98
Formula
C44H66O20
InChIKey
UUHPKSYVONCTBB-HRSMOJDTSA-N
Catalogue number
GC76281
Brand
GLPBIO
Computed properties PubChem CID 102341662 · XLogP -2.4 · TPSA 296 Ų · H-bond donors 8
XLogP
-2.4
TPSA
296 Ų
H-bond donors
8
H-bond acceptors
20
Rotatable bonds
13
Heavy atoms
64

SMILES C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)OC(=O)C)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O

Computed descriptors from PubChem (CID 102341662), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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