(E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide
PubChem CID: 10961666
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| Compound Synonyms | CHEMBL424100, BDBM50135148, 1N-[14-(1-dimethylaminoethyl)-2,15-dimethyl-(1S,7S,10R,11S)-tetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl]-1N,3,4-trimethyl-(E)-2-pentenamide, 3,4-Dimethyl-pent-2-enoic acid [(S)-17-(1-dimethylamino-ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-methyl-amide |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 7.5 |
| Molecular Formula | C31H52N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWTGOLYEGGOWMU-KFDGPNQLSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -5.023 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.887 |
| Compound Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.408 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.087974000000001 |
| Inchi | InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N(C)C(=O)/C=C(\C)/C(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all