[(3R,4R,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[methyl(3-methylbut-2-enoyl)amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
PubChem CID: 10391285
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| Topological Polar Surface Area | 49.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4R,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[methyl(3-methylbut-2-enoyl)amino]-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 | 6.9 |
| Molecular Formula | C31H52N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBEQTYAHIYKMOQ-AQCCMPGXSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.499 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.638 |
| Compound Name | [(3R,4R,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-[methyl(3-methylbut-2-enoyl)amino]-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 | 500.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.398 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.854961600000003 |
| Inchi | InChI=1S/C31H52N2O3/c1-19(2)18-28(35)33(9)27-15-17-31(6)25-14-16-30(5)23(20(3)32(7)8)12-13-24(30)22(25)10-11-26(31)29(27)36-21(4)34/h18,20,22-27,29H,10-17H2,1-9H3/t20-,22?,23+,24-,25?,26?,27+,29+,30+,31+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@H]([C@@H]4OC(=O)C)N(C)C(=O)C=C(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients