[(4R,10R,13S)-3-[benzoyl(methyl)amino]-17-[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-4-yl] acetate
PubChem CID: 5320366
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| Topological Polar Surface Area | 49.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,10R,13S)-3-[benzoyl(methyl)amino]-17-[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-4-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Is Pains | False |
| Molecular Formula | C33H50N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQUSGHWWSCAMAR-IFVZSPBTSA-N |
| Fcsp3 | 0.7575757575757576 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(4R,10R,13S)-3-[benzoyl(methyl)amino]-17-[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-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.382 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 522.382 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 522.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.246840905263159 |
| Inchi | InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21?,24?,25?,26?,27?,28?,29?,30-,32-,33-/m1/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients