(2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-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: 162943665
Connections displayed (default: 10).
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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 | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-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 | 3.3 |
| Molecular Formula | C36H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AISWAKZPXBFYDF-JZHGAZJOSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.772 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.302 |
| Compound Name | (2S)-N-[(2R)-1-[(1R,9R,10S,11R,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-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 | 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 | -5.734873655319151 |
| Inchi | InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28-,30+,32-,34+,35+,36+/m1/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)C6=CC=CC=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Dumetorum (Plant) Rel Props:Source_db:cmaup_ingredients