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Chemical structure of Picfeltarraenin IV

GC36916

Picfeltarraenin IV

Also known as (2S)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one

Picfeltarraenin IV, a triterpenoid obtained from Picriafel-terrae Lour (P

ChemicalCAS184288-35-5MW925.06FormulaC47H72O18
CAS number
184288-35-5
Molecular weight
925.06
Formula
C47H72O18
Solubility
Soluble in DMSO
InChIKey
AJDSYFQMQGZVPS-TWNGIMQYSA-N
Catalogue number
GC36916
Brand
GLPBIO
Computed properties PubChem CID 21635749 · XLogP -0.1 · TPSA 281 Ų · H-bond donors 9
XLogP
-0.1
TPSA
281 Ų
H-bond donors
9
H-bond acceptors
18
Rotatable bonds
9
Heavy atoms
65

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](CO[C@H]([C@@H]3O)O[C@@H]4CC[C@@H]5C(=CC[C@@H]6[C@]5(C(=O)C[C@]7([C@]6(C[C@H]([C@@H]7[C@]8(C(=O)C=C(O8)C(C)C)C)O)C)C)C)C4(C)C)O)CO)O)O)O)O)O

Computed descriptors from PubChem (CID 21635749), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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