[(1S,2S,4S,5R,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-2,4,8,12-tetrahydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155536726
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| Compound Synonyms | CHEMBL4473745 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5R,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-2,4,8,12-tetrahydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C28H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXOGBAMQLXRSQK-WNUQCDMJSA-N |
| Fcsp3 | 0.6071428571428571 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(1S,2S,4S,5R,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-2,4,8,12-tetrahydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.226 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 548.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9059731538461553 |
| Inchi | InChI=1S/C28H36O11/c1-15(29)36-14-27-23(38-19(32)12-11-17-9-7-6-8-10-17)18(31)13-26(5,35)28(27)22(34)20(25(3,4)39-28)21(33)24(27)37-16(2)30/h6-12,18,20-24,31,33-35H,13-14H2,1-5H3/b12-11+/t18-,20+,21-,22+,23-,24+,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C)O)C(O3)(C)C)O)(C)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients