7,13-Dibenzoylwallifoliol
PubChem CID: 21603523
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| Compound Synonyms | 7,13-dibenzoylwallifoliol, CHEMBL524721 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| 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 | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4-acetyloxy-2,14-dibenzoyloxy-11-hydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-9-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C43H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AJNUDIMNASRBFL-LWBMOJILSA-N |
| Fcsp3 | 0.4186046511627907 |
| Logs | -4.03 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.271 |
| Compound Name | 7,13-Dibenzoylwallifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 750.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.217823218181819 |
| Inchi | InChI=1S/C43H42O12/c1-24-29(51-35(45)26-15-9-6-10-16-26)22-41-32(24)43(49,38(48)55-39(41,3)4)40(5)30(52-36(46)27-17-11-7-12-18-27)21-31-42(23-50-31,54-25(2)44)33(40)34(41)53-37(47)28-19-13-8-14-20-28/h6-20,29-31,33-34,49H,21-23H2,1-5H3/t29-,30-,31+,33-,34-,40+,41-,42-,43+/m0/s1 |
| Smiles | CC1=C2[C@@]3(C[C@@H]1OC(=O)C4=CC=CC=C4)[C@H]([C@H]5[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]6[C@]5(CO6)OC(=O)C)OC(=O)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients