[17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate
PubChem CID: 5320369
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C29H50N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMFQGDNWHMZTNO-UHFFFAOYSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.469 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.505 |
| Compound Name | [17-[1-(dimethylamino)ethyl]-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.710732200000002 |
| Inchi | InChI=1S/C29H50N2O2/c1-18(2)17-26(32)33-27-24-10-9-20-22-12-11-21(19(3)31(7)8)28(22,4)15-13-23(20)29(24,5)16-14-25(27)30-6/h17,19-25,27,30H,9-16H2,1-8H3 |
| Smiles | CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4OC(=O)C=C(C)C)NC)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