(2S)-N-[(2S)-1-[(1R,9R,10S,11R,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-hydroxy-2-methylbutanamide
PubChem CID: 162964715
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2S)-1-[(1R,9R,10S,11R,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-hydroxy-2-methylbutanamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C36H42N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBINUWSREIMICU-KAOPZSIGSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.329 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.108 |
| Compound Name | (2S)-N-[(2S)-1-[(1R,9R,10S,11R,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-hydroxy-2-methylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.284 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.601363200000003 |
| Inchi | InChI=1S/C36H42N2O10/c1-6-34(2,43)33(42)37-27-13-10-16-38(27)31(40)30-28(20-11-8-7-9-12-20)36(21-14-15-24(46-4)23(39)17-21)32(41)35(30,44)29-25(47-5)18-22(45-3)19-26(29)48-36/h7-9,11-12,14-15,17-19,27-28,30,32,39,41,43-44H,6,10,13,16H2,1-5H3,(H,37,42)/t27-,28+,30-,32-,34-,35-,36-/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)O)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