1-[10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID: 5318062
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| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H35NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGTRFWNUPBJUPH-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.317 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.906 |
| Compound Name | 1-[10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 329.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1702736 |
| Inchi | InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3 |
| Smiles | CC(C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)NC)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients