(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
PubChem CID: 5321818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTNGLMWAVBOBLJ-MEUHZDAESA-N |
| Fcsp3 | 1.0 |
| Logs | -4.123 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.09 |
| Compound Name | (3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 363.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 363.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.948433200000001 |
| Inchi | InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14?,15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1 |
| Smiles | CC(C1CCC2C1(CCC3C2CCC4C3(CC[C@@H](C4O)O)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients