(E)-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]-N,3,4-trimethylpent-2-enamide
PubChem CID: 11113449
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| Compound Synonyms | CHEMBL344593, BDBM50135153, (E)-3,4-Dimethyl-pent-2-enoic acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-methyl-amide, 3,4-Dimethyl-pent-2-enoic acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-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 | 786.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | (E)-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]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 8.3 |
| Molecular Formula | C31H54N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCBPBBFIAODRLI-AWUJJIRRSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.191 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.191 |
| Compound Name | (E)-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]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.424 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.585573200000002 |
| Inchi | InChI=1S/C31H54N2O/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/h18,20,22-28H,10-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/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)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 Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all