N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide
PubChem CID: 10326189
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| Topological Polar Surface Area | 82.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C36H56N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIEGBZPNSCMIJU-IHXOVPCESA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.028 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.142 |
| Compound Name | N-[(1S,3R,6S,7S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-4-hydroxy-3,5-dimethoxy-N-methylbenzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.419 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 596.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.506844413953489 |
| Inchi | InChI=1S/C36H56N2O5/c1-22(37(5)6)24-12-14-34(4)28-11-10-27-32(2,21-39)29(13-15-35(27)20-36(28,35)17-16-33(24,34)3)38(7)31(41)23-18-25(42-8)30(40)26(19-23)43-9/h18-19,22,24,27-29,39-40H,10-17,20-21H2,1-9H3/t22-,24+,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO)N(C)C(=O)C6=CC(=C(C(=C6)OC)O)OC)C)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients