1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID: 132602823
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Deep Smiles | CNCCC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC=C5CO)C))))))C))))))))C6))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H35NO |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C4CCCCC4=CCC3C2C1 |
| Inchi Key | XGTRFWNUPBJUPH-YSFFVJTJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | holadysamine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CNC, CO |
| Compound Name | 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol |
| Exact Mass | 329.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 329.5 |
| 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/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14?,16?,17-,19-,20-,21-,22+/m0/s1 |
| Smiles | CC(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)NC)C)C)O |
| 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 Holarrhena Pubescens (Plant) Rel Props:Reference:ISBN:9788172361150