methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate
PubChem CID: 163188232
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 238.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C43H52N2O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGBXEJCVVOOFHS-JFYYQVSQSA-N |
| Fcsp3 | 0.4418604651162791 |
| Logs | -4.03 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.819 |
| Compound Name | methyl (2R,3S,4R)-6,8-dimethoxy-2-(4-methoxyphenyl)-4-[4-[[(E)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enoyl]amino]butylcarbamoyl]-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 836.337 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.337 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 836.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.381105600000002 |
| Inchi | InChI=1S/C43H52N2O15/c1-24(17-20-58-41-38(50)37(49)35(47)31(23-46)59-41)39(51)44-18-9-10-19-45-40(52)33-34(25-11-7-6-8-12-25)43(42(53)57-5,26-13-15-27(54-2)16-14-26)60-30-22-28(55-3)21-29(56-4)32(30)36(33)48/h6-8,11-17,21-22,31,33-35,37-38,41,46-47,49-50H,9-10,18-20,23H2,1-5H3,(H,44,51)(H,45,52)/b24-17+/t31-,33-,34-,35-,37+,38-,41-,43+/m1/s1 |
| Smiles | C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C(=O)NCCCCNC(=O)[C@@H]2[C@H]([C@@](OC3=C(C2=O)C(=CC(=C3)OC)OC)(C4=CC=C(C=C4)OC)C(=O)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Dasyclada (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erophaca Baetica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pyrola Media (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senecio Asper (Plant) Rel Props:Source_db:cmaup_ingredients