(1S,4aS,4bR,7R,8aS,10aS)-Tetradecahydro-4b,7,8a,10a-tetramethyl-2-(1-methylethylidene)-7-(4-methyl-3-penten-1-yl)-1-phenanthrenepropanol
PubChem CID: 10094117
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| Compound Synonyms | (1S,4aS,4bR,7R,8aS,10aS)-Tetradecahydro-4b,7,8a,10a-tetramethyl-2-(1-methylethylidene)-7-(4-methyl-3-penten-1-yl)-1-phenanthrenepropanol, 211183-83-4, 3-[(1S,4As,4bR,7R,8aS,10aS)-4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl]propan-1-ol, 3-((1S,4aS,4bR,7R,8aS,10aS)-4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl)propan-1-ol, DTXSID801101596 |
|---|---|
| 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 | CC1CCC2C(CCC3CCCCC32)C1 |
| Np Classifier Class | Baccharane triterpenoids |
| Deep Smiles | OCCC[C@@H]C=CC)C))CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@]C6)C)CCC=CC)C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CCC3CCCCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4aS,4bR,7R,8aS,10aS)-4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl]propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C=C1CCC2C(CCC3CCCCC32)C1 |
| Inchi Key | GEDCRNDZBLEQJG-YPIBMZQWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sasanquol, triterpene alcohol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | (1S,4aS,4bR,7R,8aS,10aS)-Tetradecahydro-4b,7,8a,10a-tetramethyl-2-(1-methylethylidene)-7-(4-methyl-3-penten-1-yl)-1-phenanthrenepropanol |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3/t25-,26+,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(=CCC[C@@]1(CC[C@@]2([C@H]3CCC(=C(C)C)[C@H]([C@@]3(CC[C@]2(C1)C)C)CCCO)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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