[(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(Z)-2-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: 163030158
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QDWARQARJPJBNM-RHZDIEHQSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | [(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(Z)-2-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 | 502.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.377 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3S,4R,5R,8R,9S,10R,13S,14R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(Z)-2-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 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.259088000000001 |
| Inchi | InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9-/t18-,20+,21+,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)N[C@H]1[C@H](C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4[C@H](C)N(C)C)C)C)O |
| Xlogp | 5.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H50N2O4 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients