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(4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid

PubChem CID: 71597391

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Compound Synonyms triterpenoids, (4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 98.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@H]C[C@@]C)C=CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C))))[C@][C@H]6O))C)O
Heavy Atom Count 34.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 981.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C29H44O5
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CC=C3C4CCCCC4CCC3C2C1
Inchi Key WYJAKKNMIDWZKG-VJZIOILKSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 1.0
Synonyms triterpenoids
Esol Class Moderately soluble
Functional Groups CC(=O)O, CC=C(C)C, CO
Compound Name (4aS,6aS,6aS,6bR,9S,10S,11S,12aR,14bS)-9,10,11-trihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
Exact Mass 472.319
Formal Charge 0.0
Monoisotopic Mass 472.319
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 472.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1
Smiles C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)O)O)O)C)C)(C)C)C(=O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

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