[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-5-(2-acetyloxyethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 44327230
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL329348 |
|---|---|
| Topological Polar Surface Area | 204.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-5-(2-acetyloxyethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C40H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AECANJMDROLQQG-OOIPFWLNSA-N |
| Fcsp3 | 0.575 |
| Logs | -4.964 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.63 |
| Compound Name | [(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-5-(2-acetyloxyethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 768.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.992143072727274 |
| Inchi | InChI=1S/C40H48O15/c1-21-29(55-32(47)15-14-27-12-10-9-11-13-27)19-31(51-23(3)42)39(16-17-49-22(2)41)33(21)34(52-24(4)43)28-18-30(46)38(8)40(48,37(28,7)20-50-38)36(54-26(6)45)35(39)53-25(5)44/h9-15,28-29,31,33-36,48H,1,16-20H2,2-8H3/b15-14+/t28-,29-,31-,33-,34+,35-,36-,37-,38+,39+,40-/m0/s1 |
| Smiles | CC(=O)OCC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients