[(3S,4aR,6aR,6aS,6bR,8aS,12aR,14bS)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,10,11,12,12a,13-tetradecahydropicen-3-yl] acetate
PubChem CID: 21672664
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Multiflorane triterpenoids |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CCCC6C)C))))))C)))))C)))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6aS,6bR,8aS,12aR,14bS)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,10,11,12,12a,13-tetradecahydropicen-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | UAUCHCSYYNBVAC-QQXKENJMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pichierenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | [(3S,4aR,6aR,6aS,6bR,8aS,12aR,14bS)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,10,11,12,12a,13-tetradecahydropicen-3-yl] acetate |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| 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/C32H52O2/c1-21(33)34-26-15-17-29(6)22-14-18-32(9)25-11-10-16-27(2,3)31(25,8)20-19-30(32,7)23(22)12-13-24(29)28(26,4)5/h14,23-26H,10-13,15-20H2,1-9H3/t23-,24-,25+,26-,29+,30+,31-,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@]5([C@H]4CCCC5(C)C)C)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 Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150