(8R,9S,13R,17S)-3-(dimethylamino)-9-ethyl-4,4,13,14-tetramethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,5,6,7,8,10,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID: 5316251
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (8R,9S,13R,17S)-3-(dimethylamino)-9-ethyl-4,4,13,14-tetramethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,5,6,7,8,10,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C28H50N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCEZREYDVWUFQF-WRDFVFFLSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.442 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.97 |
| Compound Name | (8R,9S,13R,17S)-3-(dimethylamino)-9-ethyl-4,4,13,14-tetramethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,5,6,7,8,10,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.643870200000001 |
| Inchi | InChI=1S/C28H50N2O/c1-10-28-16-15-26(5)24(18(2)29-7)21(31)17-27(26,6)22(28)13-11-19-20(28)12-14-23(30(8)9)25(19,3)4/h15-16,18-24,29,31H,10-14,17H2,1-9H3/t18-,19?,20?,21?,22-,23?,24-,26+,27?,28-/m0/s1 |
| Smiles | CC[C@@]12C=C[C@@]3([C@H](C(CC3([C@@H]1CCC4C2CCC(C4(C)C)N(C)C)C)O)[C@H](C)NC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients