(2R)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide
PubChem CID: 11038573
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H54N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGGNNGIHZJAPJR-VXGLXQHWSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.436 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.396 |
| Compound Name | (2R)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.413 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 514.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.236329000000002 |
| Inchi | InChI=1S/C32H54N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,9-13,15-17,19H2,1-8H3,(H,33,37)/t20?,21-,24+,25+,26+,27-,28+,30-,31+,32-/m0/s1 |
| Smiles | CCC(C)[C@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@H](C)N(C)C)C)O |
| 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