Olean-12-en-28-oic acid, 3beta-hydroxy-, methyl ester, acetate
PubChem CID: 609115
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| Compound Synonyms | Methyl oleanolate acetate, VTZCFEUQVQTSSV-UHFFFAOYSA-N, Oleanolic acid acetate methyl ester, Oleanolic acid methyl ester acetate, Olean-12-en-28-oic acid, 3.beta.-hydroxy-, methyl ester, acetate, Methyl 3-(acetyloxy)olean-12-en-28-oate #, Olean-12-en-28-oic acid, 3-(acetyloxy)-, methyl ester, (3.beta.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)C))OC=O)C)))))))))))))))))C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 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-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H52O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | VTZCFEUQVQTSSV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methyl oleanolate acetate, oleanolic acid methyl ester acetate |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Olean-12-en-28-oic acid, 3beta-hydroxy-, methyl ester, acetate |
| Exact Mass | 512.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 512.799 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3 |
| Smiles | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Reference:ISBN:9770972795006