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Chemical structure of 2α,19α-Dihydroxy-3-oxo-urs-12-en-28-oic acid

GC76357

2α,19α-Dihydroxy-3-oxo-urs-12-en-28-oic acid

Also known as (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

2α,19α-Dihydroxy-3-oxo-urs-12-en-28-oic acid, a natural ursane-type triterpene, is a potent inhibitor of HIV protease (HIV Protease)

ChemicalCAS176983-21-4MW486.68FormulaC30H46O5
CAS number
176983-21-4
Molecular weight
486.68
Formula
C30H46O5
InChIKey
LJORXTIGOHMBOS-OTRVPSFMSA-N
Catalogue number
GC76357
Brand
GLPBIO
Computed properties PubChem CID 637229 · XLogP 5.1 · TPSA 94.8 Ų · H-bond donors 3
XLogP
5.1
TPSA
94.8 Ų
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
1
Heavy atoms
35

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

Computed descriptors from PubChem (CID 637229), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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