N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
PubChem CID: 44364863
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL147346, BDBM50135150, N-Methyl-N-[1-((3S,5S,8R,9S,10S,13S,14S,17S)-10-methyl-13-(S)-methyl-3-methylamino-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-ethyl]-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 | 605.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04058, P06276 |
| Iupac Name | N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439 |
| Xlogp | 5.6 |
| Molecular Formula | C25H44N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRFQFEGHCJALCO-MENSBAHOSA-N |
| Fcsp3 | 0.96 |
| Logs | -2.304 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.295 |
| Compound Name | N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide |
| 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 | -5.526168000000001 |
| Inchi | InChI=1S/C25H44N2O/c1-16(27(6)17(2)28)21-9-10-22-20-8-7-18-15-19(26-5)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23,26H,7-15H2,1-6H3/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)C)C)N(C)C(=O)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
FOUND_INto/from Eucalyptus Saligna (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Hakea Saligna (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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: