(1S,2R,5R,10R,14S,15S)-14-[(E,5R)-5-ethyl-6-methylhept-2-en-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-7-en-5-ol
PubChem CID: 100951225
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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 | C1CCCC2CCC3CCCCC3C2CCC1 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))C/C=C/[C@H]CCC[C@H][C@H]CC[C@@H]9C))))[C@@]C)CC[C@H]CC6=CC%10))))O)))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC2CCC3CCCCC3C2CCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,10R,14S,15S)-14-[(E,5R)-5-ethyl-6-methylhept-2-en-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-7-en-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCCCCCCC2C1 |
| Inchi Key | OOFQTKSXIDIPAM-ANFOMJRPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | phyllanthosterol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CO |
| Compound Name | (1S,2R,5R,10R,14S,15S)-14-[(E,5R)-5-ethyl-6-methylhept-2-en-2-yl]-2,15-dimethyltricyclo[8.7.0.02,7]heptadec-7-en-5-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)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h11,15,20,22-24,26-28,30H,7-10,12-14,16-19H2,1-6H3/b21-11+/t22-,23+,24+,26+,27+,28-,29-/m0/s1 |
| Smiles | CC[C@H](C/C=C(\C)/[C@H]1CCC[C@@H]2CC=C3C[C@@H](CC[C@@]3([C@H]2CC[C@@H]1C)C)O)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 Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536