O-Acetylquinovic acid
PubChem CID: 21725981
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| Compound Synonyms | O-Acetylquinovic acid, Acetylquinovic acid, Acetylquinovaic acid, O-Acetylquinovic acid [MI], UNII-FDV74G948Z, FDV74G948Z, 7346-27-2, URS-12-ENE-27,28-dioic acid, 3-(acetyloxy)-, (3beta)-, URS-12-ENE-27,28-DIOIC ACID, 3-(ACETYLOXY)-, (3.BETA.)-, Q27277936 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@]6CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O)))))C=O)O)))))))C)))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H48O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | HHCKJOUTBSMSAY-DPZQDLBJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | acetylquinovaic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C |
| Compound Name | O-Acetylquinovic acid |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H48O6/c1-18-10-15-31(26(34)35)16-17-32(27(36)37)21(25(31)19(18)2)8-9-23-29(6)13-12-24(38-20(3)33)28(4,5)22(29)11-14-30(23,32)7/h8,18-19,22-25H,9-17H2,1-7H3,(H,34,35)(H,36,37)/t18-,19+,22+,23-,24+,25+,29+,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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