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Chemical structure of Alphitolic acid

GC71997

Alphitolic acid

Also known as (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Alphitolic acid (Aophitolic acid) is an anti-inflammatory triterpene could found in quercus aliena

ChemicalCAS19533-92-7MW472.7FormulaC30H48O4
CAS number
19533-92-7
Molecular weight
472.7
Formula
C30H48O4
Solubility
DMSO ： 50 mg/mL (105·78 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
PFCVZKFJHRCLCC-PGOIBATFSA-N
Catalogue number
GC71997
Brand
GLPBIO
Computed properties PubChem CID 12305768 · XLogP 7.2 · TPSA 77.8 Ų · H-bond donors 3
XLogP
7.2
TPSA
77.8 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
34

SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O

Computed descriptors from PubChem (CID 12305768), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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