[(1S,2S,3S,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,3,12-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 155553007
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| Compound Synonyms | CHEMBL4544417 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,3,12-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C32H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIEPHHVVUWDRSP-AAOLVZEFSA-N |
| Fcsp3 | 0.59375 |
| Logs | -4.07 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.132 |
| Compound Name | [(1S,2S,3S,4S,5R,6R,7S,8S,9S,12R)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,3,12-trihydroxy-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 | 648.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 648.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3522013391304357 |
| Inchi | InChI=1S/C32H40O14/c1-16(33)41-15-31-27(44-19(4)36)23(42-17(2)34)22-25(38)32(31,46-29(22,5)6)30(7,40)26(39)24(43-18(3)35)28(31)45-21(37)14-13-20-11-9-8-10-12-20/h8-14,22-28,38-40H,15H2,1-7H3/b14-13+/t22-,23+,24+,25-,26+,27-,28+,30+,31-,32+/m1/s1 |
| Smiles | CC(=O)OC[C@]12[C@@H]([C@H]([C@@H]3[C@H]([C@@]1([C@@]([C@H]([C@@H]([C@@H]2OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)O)(C)O)OC3(C)C)O)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients