(1R,3S,7S,11S,12S)-12-(4-hydroxy-6-methylhept-1-en-2-yl)-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol
PubChem CID: 101306941
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2CC2CCCC2C1 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CCCCCC=C)[C@H]CC[C@][C@H]5CCCC)O)[C@@H][C@H]C8)C=CC5))C))))))))C)))))))O)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCCC2CC2CCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,7S,11S,12S)-12-(4-hydroxy-6-methylhept-1-en-2-yl)-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H42O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC3CCCC3CCCC2C1 |
| Inchi Key | ZTTPPDZFKVLMFX-PJLRFPPCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cheilarinosin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | (1R,3S,7S,11S,12S)-12-(4-hydroxy-6-methylhept-1-en-2-yl)-1,4,8-trimethyltricyclo[9.3.0.03,7]tetradec-4-en-8-ol |
| Exact Mass | 374.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 374.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H42O2/c1-16(2)13-19(26)14-18(4)20-9-11-24(5)15-21-17(3)7-8-23(21)25(6,27)12-10-22(20)24/h7,16,19-23,26-27H,4,8-15H2,1-3,5-6H3/t19?,20-,21-,22+,23+,24-,25?/m1/s1 |
| Smiles | CC1=CC[C@H]2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3CCC2(C)O)C(=C)CC(CC(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cheilanthes Farinosa (Plant) Rel Props:Reference:ISBN:9788185042084