[(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-4-acetyloxy-3-benzamido-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-2-yl] acetate
PubChem CID: 162880279
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| Topological Polar Surface Area | 84.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-4-acetyloxy-3-benzamido-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-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C34H50N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMPJZLCGQZNLBK-CNCXSLJASA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.63 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.694 |
| Compound Name | [(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-4-acetyloxy-3-benzamido-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-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.372 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.28134728292683 |
| Inchi | InChI=1S/C34H50N2O5/c1-20(36(6)7)25-15-16-26-24-13-14-28-31(41-22(3)38)30(35-32(39)23-11-9-8-10-12-23)29(40-21(2)37)19-34(28,5)27(24)17-18-33(25,26)4/h8-12,20,24-31H,13-19H2,1-7H3,(H,35,39)/t20-,24+,25+,26+,27-,28-,29-,30-,31+,33+,34+/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(C[C@@H]([C@@H]([C@@H]4OC(=O)C)NC(=O)C5=CC=CC=C5)OC(=O)C)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients