(1S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-13-one
PubChem CID: 101289792
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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 | CC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC[C@@H]CC[C@][C@H]5[C@H]C=O)C[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCCC3CCC2C2CCC3CCCC3C12 |
| Inchi Key | QDEOBJOJWNHBGH-GTJNZXJFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | clerodone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | (1S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-13-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-10-14-27(5)16-17-30(8)25(24(20)27)21(31)18-23-28(6)13-9-12-26(3,4)22(28)11-15-29(23,30)7/h19-20,22-25H,9-18H2,1-8H3/t20-,22-,23+,24+,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3C(=O)C[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)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 Clerodendrum Infortunatum (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Reference:ISBN:9788172362133