(4R,10R,13S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
PubChem CID: 5316666
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| Topological Polar Surface Area | 26.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,10R,13S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C25H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGZROPJTNZDXFV-PCYFNNAGSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.369 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.908 |
| Compound Name | (4R,10R,13S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 390.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5038672 |
| Inchi | InChI=1S/C25H46N2O/c1-16(26(4)5)18-10-11-19-17-8-9-21-23(28)22(27(6)7)13-15-25(21,3)20(17)12-14-24(18,19)2/h16-23,28H,8-15H2,1-7H3/t16?,17?,18?,19?,20?,21?,22?,23-,24-,25-/m1/s1 |
| Smiles | CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC([C@@H]4O)N(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients