(3R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
PubChem CID: 21582919
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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(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Np Classifier Class | Filicane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 |
| Inchi Key | TWHJFXMQVDTKEL-PJSHEIEJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | filicanone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | (3R,3aR,5aR,5bS,7aS,8R,11aS,11bS,13aS,13bR)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,8,10,11,11a,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23+,24+,25-,26+,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@]5([C@H]4CC[C@@H]5C(C)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 Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042138