[(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
PubChem CID: 5322136
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C41H43NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDEHKRKYWFVKMW-UGNWAXRJSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -3.827 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.739 |
| Compound Name | [(2S,5S,7S,8R)-12-acetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-5-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 741.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 741.279 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 741.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.593764666666668 |
| Inchi | InChI=1S/C41H43NO12/c1-25(43)49-24-40-30(51-31(45)19-18-27-13-8-6-9-14-27)20-21-39(5,48)41(40)34(50-26(2)44)32(38(3,4)54-41)33(52-37(47)29-17-12-22-42-23-29)35(40)53-36(46)28-15-10-7-11-16-28/h6-19,22-23,30,32-35,48H,20-21,24H2,1-5H3/b19-18-/t30-,32?,33+,34?,35+,39-,40?,41?/m0/s1 |
| Smiles | CC(=O)OCC12[C@H](CC[C@](C13C(C([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C\C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients