(2S)-N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
PubChem CID: 162993397
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C36H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYBXMIBRAOGBTC-UUYSCJLESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.526 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.525 |
| Compound Name | (2S)-N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.289 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.100273655319151 |
| Inchi | InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)/t20-,28-,29-,31+,34-,35-,36-/m0/s1 |
| Smiles | CC[C@H](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)O)C6=CC=CC=C6 |
| 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