N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-Acetamide
PubChem CID: 44358179
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| Compound Synonyms | CHEMBL422098, N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide, N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)acetamide, N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-Acetamide, N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide, BDBM50135152, N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-acetamide |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide |
| Prediction Hob | 1.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 5.9 |
| Molecular Formula | C25H44N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIEKUSBFLBFTIU-MENSBAHOSA-N |
| Fcsp3 | 0.96 |
| Logs | -2.478 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.339 |
| Compound Name | N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta(A)Phenanthren-3-Yl)-Acetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.345 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 388.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.976468000000001 |
| Inchi | InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)/t16-,18-,19-,20-,21+,22-,23-,24-,25+/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(CC[C@@H](C4)NC(=O)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Acacia Saligna (Plant) Rel Props:Reference: - 2. Outgoing r'ship
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FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: