[(2S,4S,5R,7S)-4,8-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 5322131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,4S,5R,7S)-4,8-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C37H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOPWMIMUXCFDEM-XFYCUJTQSA-N |
| Fcsp3 | 0.4864864864864865 |
| Logs | -4.193 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.418 |
| Compound Name | [(2S,4S,5R,7S)-4,8-diacetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.3161260000000015 |
| Inchi | InChI=1S/C37H42O13/c1-21(38)45-20-36-31(48-27(41)18-17-24-13-9-7-10-14-24)26(46-22(2)39)19-35(6,44)37(36)30(42)28(34(4,5)50-37)29(47-23(3)40)32(36)49-33(43)25-15-11-8-12-16-25/h7-18,26,28-32,42,44H,19-20H2,1-6H3/b18-17+/t26-,28?,29?,30?,31-,32+,35-,36?,37?/m0/s1 |
| Smiles | CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)C)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