(2R,3R,4R,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid
PubChem CID: 101607227
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)C[C@@H]O)[C@@H][C@]6C)C=O)O)))O))))))))))))))C=O)O |
| 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 | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4R,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O6 |
| Scaffold Graph Node Bond Level | C1=CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1 |
| Inchi Key | BLVKOUKLGRRNGG-GKOPUGEQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cordepressenic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | (2R,3R,4R,4aR,6aR,6bS,8aR,12R,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picene-4,8a-dicarboxylic acid |
| Exact Mass | 500.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 500.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H44O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(22(30)17(16)2)7-8-20-26(3)15-19(31)23(32)29(6,24(33)34)21(26)10-11-28(20,27)5/h7,9,17,19-23,31-32H,8,10-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,19+,20+,21+,22-,23-,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Depressus (Plant) Rel Props:Reference:ISBN:9788172362133