[(2S,4S,5R,7S)-4-acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 5322134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,4S,5R,7S)-4-acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-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 | 2.5 |
| Molecular Formula | C35H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPJJFVDRSCVAGP-USGKZMIQSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.198 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.445 |
| Compound Name | [(2S,4S,5R,7S)-4-acetyloxy-6-(acetyloxymethyl)-2,8,12-trihydroxy-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 | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8334327702127675 |
| Inchi | InChI=1S/C35H40O12/c1-20(36)43-19-34-29(45-25(38)17-16-22-12-8-6-9-13-22)24(44-21(2)37)18-33(5,42)35(34)28(40)26(32(3,4)47-35)27(39)30(34)46-31(41)23-14-10-7-11-15-23/h6-17,24,26-30,39-40,42H,18-19H2,1-5H3/b17-16+/t24-,26?,27?,28?,29-,30+,33-,34?,35?/m0/s1 |
| Smiles | CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)O)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