N-[1-[(10S,13S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide
PubChem CID: 5317102
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | VPOYXIYUORUTSW-GKDKHOINSA-N |
| Fcsp3 | 0.9615384615384616 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | N-[1-[(10S,13S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.361 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[1-[(10S,13S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.902935400000001 |
| Inchi | InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17?,19?,20?,21?,22?,23?,24?,25-,26+/m0/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)N(C)C)C)C)N(C)C(=O)C |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H46N2O |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients