N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide
PubChem CID: 10863593
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| Compound Synonyms | CHEMBL343365, N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-2-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-benzamide, N-((2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)benzamide, N-((2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-Benzamide, N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide, BDBM50135151, N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-2-hydroxy-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-benzamide |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 6.6 |
| Molecular Formula | C30H46N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIHQWIIPJIXLEO-FXHHUKKCSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.198 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.955 |
| Compound Name | N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.953490235294119 |
| Inchi | InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C |
| Nring | 5.0 |
| 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