[(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,13-tetraacetyloxy-4-(acetyloxymethyl)-10-hydroxy-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44566205
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| Compound Synonyms | CHEMBL503539 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,13-tetraacetyloxy-4-(acetyloxymethyl)-10-hydroxy-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C39H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOVBOUNKNIVZDV-AXCJLGEXSA-N |
| Fcsp3 | 0.4871794871794871 |
| Logs | -4.609 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.605 |
| Compound Name | [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,13-tetraacetyloxy-4-(acetyloxymethyl)-10-hydroxy-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.092344615384619 |
| Inchi | InChI=1S/C39H48O13/c1-21-31(48-24(4)41)18-30-34(50-26(6)43)17-29(20-47-23(3)40)33(52-35(45)16-15-28-13-11-10-12-14-28)19-32(49-25(5)42)22(2)38(51-27(7)44)37(46)36(21)39(30,8)9/h10-17,30-34,37,46H,18-20H2,1-9H3/b16-15+,29-17+,38-22-/t30-,31-,32-,33-,34-,37+/m0/s1 |
| Smiles | CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/COC(=O)C)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all