(1R,9R,10R,11S,12R)-1-hydroxy-N-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carboxamide
PubChem CID: 163186929
Connections displayed (default: 10).
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| Topological Polar Surface Area | 235.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,9R,10R,11S,12R)-1-hydroxy-N-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C42H52N2O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBXUIJDEFVWGPX-CDYCQPQISA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.202 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.793 |
| Compound Name | (1R,9R,10R,11S,12R)-1-hydroxy-N-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.342 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.342 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 808.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7846987724137975 |
| Inchi | InChI=1S/C42H52N2O14/c1-23(16-19-45)37(50)43-17-8-9-18-44-38(51)33-31(24-10-6-5-7-11-24)41(52)32-28(55-4)20-27(54-3)21-29(32)58-42(33,25-12-14-26(53-2)15-13-25)40(41)57-39-36(49)35(48)34(47)30(22-46)56-39/h5-7,10-16,20-21,30-31,33-36,39-40,45-49,52H,8-9,17-19,22H2,1-4H3,(H,43,50)(H,44,51)/b23-16+/t30-,31-,33+,34-,35+,36-,39+,40-,41-,42+/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)NCCCCNC(=O)[C@@H]1[C@H]([C@@]2([C@H]([C@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=CC=C6 |
| Nring | 6.0 |
| 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