Benthamic acid methyl ester
PubChem CID: 601647
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| Compound Synonyms | Benthamic acid methyl ester, Randialic acid A, methyl ester, KVKFKYPXEAKDHI-UHFFFAOYSA-N, Methyl 3,19-dihydroxyurs-12-en-28-oate #, Urs-12-en-28-oic acid, 3.beta.,19-dihydroxy-, methyl ester, Urs-12-en-28-oic acid, 3,19-dihydroxy-, methyl ester, (3.beta.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| 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 | COC=O)CCCCCC6C=CCCCC6CC%14))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C)O))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | KVKFKYPXEAKDHI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | benthamic acid methyl ester, randialic acid a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Benthamic acid methyl ester |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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