(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 101638563
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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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC=C)[C@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H][C@H]6C))O)))))))))))))))))C))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Ergostane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | MULAJXDMBJTSQS-DWNVUQAXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 24β-methyl-25-dehydrolophenol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | (3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,19-21,23-27,30H,1,8-9,11-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@H](C)C(=C)C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Reference:ISBN:9788172362461