(4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one
PubChem CID: 14466943
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids, Multiflorane triterpenoids |
| Deep Smiles | O=CCC[C@@H][C@][C@H]6C))C)CC[C@H]C6=CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CCC4C5CCCCC5CCC4C3CCC2C1 |
| Inchi Key | CZZYEKKWCKOISE-XIRWSGFSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | putrone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C |
| Compound Name | (4R,4aS,6aS,6aS,6bR,8aR,12aR,14bR)-4,4a,6a,6b,8a,11,11-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,13,14b-tetradecahydropicen-3-one |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| 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/C29H46O/c1-19-23(30)9-8-21-20-10-13-29(7)24-18-25(2,3)14-15-26(24,4)16-17-28(29,6)22(20)11-12-27(19,21)5/h10,19,21-22,24H,8-9,11-18H2,1-7H3/t19-,21-,22-,24+,26+,27+,28+,29-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(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 Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084