[(2S,5S,7S)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 5322128
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,5S,7S)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C34H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HENBNJDVUGKKNF-RMHUZIACSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.174 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.922 |
| Compound Name | [(2S,5S,7S)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.408159781818184 |
| Inchi | InChI=1S/C34H38O10/c1-21(35)40-20-33-25(43-26(37)17-16-23-12-8-6-9-13-23)18-19-32(5,39)34(33)29(41-22(2)36)27(31(3,4)44-34)28(38)30(33)42-24-14-10-7-11-15-24/h6-17,25,27,29-30,39H,18-20H2,1-5H3/b17-16+/t25-,27?,29?,30+,32-,33?,34?/m0/s1 |
| Smiles | CC(=O)OCC12[C@H](CC[C@](C13C(C(C(=O)[C@H]2OC4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients