(3S,4aR,6aS,6aR,6bR,10S,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,9,10,13,14,14a-dodecahydro-1H-picene-3,10-diol
PubChem CID: 101277276
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| 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 | O[C@H]CC=CC[C@@][C@@H]C6=CC%10C)C))))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aS,6aR,6bR,10S,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,9,10,13,14,14a-dodecahydro-1H-picene-3,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCC=C2C2CCC3C4CCCCC4CCC3C2C1 |
| Inchi Key | DAOCUMZCHUMZMD-HCOKJODRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | acacidiol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C(C)=CC, CO |
| Compound Name | (3S,4aR,6aS,6aR,6bR,10S,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,9,10,13,14,14a-dodecahydro-1H-picene-3,10-diol |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | True |
| 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/C29H46O2/c1-25(2)17-19-18(16-24(25)31)10-14-28(6)20(19)8-9-22-27(5)13-12-23(30)26(3,4)21(27)11-15-29(22,28)7/h10,17,20-24,30-31H,8-9,11-16H2,1-7H3/t20-,21+,22-,23+,24+,27+,28-,29-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5C4=CC([C@H](C5)O)(C)C)C)C)(C)C)O |
| 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 Acacia Concinna (Plant) Rel Props:Reference:ISBN:9788185042114