Oleanolic acid acetate
PubChem CID: 6708573
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| Compound Synonyms | Oleanolic acid acetate, Spectrum_000757, SpecPlus_000149, Spectrum2_000293, Spectrum3_001689, Spectrum4_001423, Spectrum5_000246, BSPBio_003218, KBioGR_001866, KBioSS_001237, SPECTRUM102058, DivK1c_006245, SPBio_000226, KBio1_001189, KBio2_001237, KBio2_003805, KBio2_006373, KBio3_002438, CCG-39851, SDCCGMLS-0066392.P001, NCGC00178202-01, SR-05000002727, SR-05000002727-1, BRD-A41112154-001-02-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]CC[C@]CC6C)C))CC[C@@]C6CC=C[C@@]6C)CC[C@@]C6CCC)C)CC6)))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,6aS,6bR,10R,12aR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | RIXNFYQZWDGQAE-JMGFFJFSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | oleanolic acid acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C |
| Compound Name | Oleanolic acid acetate |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23?,24?,25-,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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