(1S,3E,4R)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexan-1-ol
PubChem CID: 100933426
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Vitamin D3 and derivatives |
| Deep Smiles | CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CCC=C6C/C=CC[C@@H]O)CC[C@H]6C))))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC3CCCC32)CC1 |
| Classyfire Subclass | Vitamin d and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3E,4R)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C(CC1=CCCC2CCCC12)=C1CCCCC1 |
| Inchi Key | PEZYBANEVGHIMB-LSWOSLLZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | boerhavisterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO |
| Compound Name | (1S,3E,4R)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethylidene]-4-methylcyclohexan-1-ol |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H50O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h9,14,20-23,26-28,30H,7-8,10-13,15-19H2,1-6H3/b25-14+/t21-,22-,23-,26+,27-,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC=C2C/C=C/3\C[C@H](CC[C@H]3C)O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9770972795006