[(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-1,8,12,15,15-pentamethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 162902367
Connections displayed (default: 10).
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| Topological Polar Surface Area | 184.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-1,8,12,15,15-pentamethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C42H52O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVQXLQONPDGFGM-JDXZEBIISA-N |
| Fcsp3 | 0.5 |
| Logs | -4.563 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.436 |
| Compound Name | [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-1,8,12,15,15-pentamethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 780.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.912942514285716 |
| Inchi | InChI=1S/C42H52O14/c1-23-35(52-27(5)45)21-42(11)36(53-28(6)46)19-32(22-50-25(3)43)34(56-37(49)18-17-31-15-13-12-14-16-31)20-33(51-26(4)44)24(2)39(54-29(7)47)40(55-30(8)48)38(23)41(42,9)10/h12-19,33-36,40H,20-22H2,1-11H3/b18-17+,32-19+,39-24+/t33-,34-,35-,36-,40+,42-/m0/s1 |
| Smiles | C/C/1=C(/[C@@H](C2=C([C@H](C[C@](C2(C)C)([C@H](/C=C(/[C@H](C[C@@H]1OC(=O)C)OC(=O)/C=C/C3=CC=CC=C3)\COC(=O)C)OC(=O)C)C)OC(=O)C)C)OC(=O)C)\OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients