(2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-ol
PubChem CID: 11314804
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL136686, BDBM50421621 |
|---|---|
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P22303 |
| Iupac Name | (2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-ol |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 3.9 |
| Molecular Formula | C24H39NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGSWUPZJKYFTDE-FADSCHIBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.597 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.661 |
| Compound Name | (2S,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 373.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.396302199999999 |
| Inchi | InChI=1S/C24H39NO2/c1-15(25(4)5)18-9-10-19-17-8-7-16-13-22(27-6)21(26)14-24(16,3)20(17)11-12-23(18,19)2/h7,9,15,17,19-22,26H,8,10-14H2,1-6H3/t15-,17-,19-,20-,21-,22+,23+,24-/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C[C@@H]([C@@H](C4)OC)O)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all