Spinosic acid B, dimethyl ester, acetate
PubChem CID: 605534
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| Compound Synonyms | Spinosic acid B, dimethyl ester, acetate, KYJQFQFOEOMJTE-UHFFFAOYSA-N, Dimethyl 3-(acetyloxy)urs-12-ene-27,28-dioate #, Urs-12-ene-27,28-dioic acid, 3.beta.-hydroxy-, dimethyl ester, acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | COC=O)CCCCCC6=CCCC%10C)CCCC6C)CCCC6C)C))OC=O)C)))))))))))))))CC)CCC6))C))))C=O)OC |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 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-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H52O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | KYJQFQFOEOMJTE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | spinosic acid b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Spinosic acid B, dimethyl ester, acetate |
| Exact Mass | 556.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.8 |
| 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/C34H52O6/c1-20-12-17-33(28(36)38-8)18-19-34(29(37)39-9)23(27(33)21(20)2)10-11-25-31(6)15-14-26(40-22(3)35)30(4,5)24(31)13-16-32(25,34)7/h10,20-21,24-27H,11-19H2,1-9H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C(=O)OC)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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