(13S)-3-(dimethylamino)-17-ethyl-2-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID: 5318888
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 | 1.0 |
| Iupac Name | (13S)-3-(dimethylamino)-17-ethyl-2-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C23H37NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIGHZHOPCWHUCU-ARYASYDLSA-N |
| Fcsp3 | 0.8695652173913043 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (13S)-3-(dimethylamino)-17-ethyl-2-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -4.337534800000001 |
| Inchi | InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h7,15-19,21,26H,6,8-13H2,1-5H3/t15?,16?,17?,18?,19?,21?,22-,23?/m1/s1 |
| Smiles | CCC1C(=O)CC2[C@@]1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C |
| 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