(E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
PubChem CID: 5321126
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C28H48N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYGGJZQCTQNOMK-VLBQUPBISA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.264 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.179 |
| Compound Name | (E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.366 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 460.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.765058600000001 |
| Inchi | InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1[C@H](CC2(C([C@H]1O)CCC3C2CCC4(C3CCC4C(C)N(C)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Bungei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Source_db:cmaup_ingredients