[(3S,10R,13R,17S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol
PubChem CID: 5321891
Connections displayed (default: 10).
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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 | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,10R,13R,17S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C25H44N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCNIUVSOJLHWRM-IPPGYAQKSA-N |
| Fcsp3 | 0.92 |
| Logs | -3.939 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.045 |
| Compound Name | [(3S,10R,13R,17S)-3-(dimethylamino)-17-[1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 388.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.757568 |
| Inchi | InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17?,19-,20?,21+,22?,23?,24-,25-/m0/s1 |
| Smiles | CC([C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)CO)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients