(1S)-1-[(3S,8R,9R,10R,13S,14R,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine
PubChem CID: 162935388
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S)-1-[(3S,8R,9R,10R,13S,14R,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C24H41NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTNBSFMIFOLVCM-JTCGHGQRSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.956 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.357 |
| Compound Name | (1S)-1-[(3S,8R,9R,10R,13S,14R,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 359.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.319 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 359.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4121076 |
| Inchi | InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19+,20+,21+,22+,23-,24+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients