1-[(10R,13S)-3-(dimethylamino)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 5318886
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(10R,13S)-3-(dimethylamino)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H37NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ARNLHXDQNOMBKB-DLTIEYRGSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.782 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.104 |
| Compound Name | 1-[(10R,13S)-3-(dimethylamino)-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.438334800000002 |
| Inchi | InChI=1S/C23H37NO2/c1-14(25)17-8-9-18-16-7-6-15-12-20(24(4)5)21(26)13-23(15,3)19(16)10-11-22(17,18)2/h6,16-21,26H,7-13H2,1-5H3/t16?,17?,18?,19?,20?,21?,22-,23+/m1/s1 |
| Smiles | CC(=O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC(C(C4)N(C)C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Antidysenterica (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all