[(3R,4R,5R,8R,9S,10R,12R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 10554420
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| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,4R,5R,8R,9S,10R,12R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C33H50N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXYJHHCDYJHFRI-ZMFXGSFOSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -4.407 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.437 |
| Compound Name | [(3R,4R,5R,8R,9S,10R,12R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.377 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 538.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.492538753846155 |
| Inchi | InChI=1S/C33H50N2O4/c1-20(34(5)6)24-15-16-25-23-13-14-26-30(39-21(2)36)28(35(7)31(38)22-11-9-8-10-12-22)17-18-32(26,3)27(23)19-29(37)33(24,25)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23-,24+,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H]([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)O)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