(2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
PubChem CID: 162931324
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C37H44N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNXFYHIODJMICD-ZAQFQLPFSA-N |
| Fcsp3 | 0.4594594594594595 |
| Logs | -4.833 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.226 |
| Compound Name | (2S)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-9-(3,4-dimethoxyphenyl)-1,12-dihydroxy-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.3 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 676.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.824567334693881 |
| Inchi | InChI=1S/C37H44N2O10/c1-7-35(2,43)34(42)38-28-14-11-17-39(28)32(40)31-29(21-12-9-8-10-13-21)37(22-15-16-24(46-4)25(18-22)47-5)33(41)36(31,44)30-26(48-6)19-23(45-3)20-27(30)49-37/h8-10,12-13,15-16,18-20,28-29,31,33,41,43-44H,7,11,14,17H2,1-6H3,(H,38,42)/t28-,29+,31-,33-,35-,36-,37-/m0/s1 |
| Smiles | CC[C@@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@]3([C@H]([C@@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients