(E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 44358110
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| Compound Synonyms | CHEMBL137039, BDBM50135146, (E)-2-Methyl-but-2-enoic acid [(3S,8R,9S,10R,13R,17S)-17-((S)-1-dimethylamino-ethyl)-10,13-dimethyl-4-oxo-2,3,4,7,8,9,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-amide |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P04058, P06276, P22303 |
| Iupac Name | (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Target Id | NPT439, NPT204 |
| Xlogp | 5.2 |
| Molecular Formula | C28H42N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCHGDPVSONOHQE-PNUJEHDGSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -5.389 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.919 |
| Compound Name | (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.325 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9118672000000005 |
| Inchi | InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC=C4[C@@H]3CC=C2C1=O)[C@H](C)N(C)C)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