13-O-acetyl wallifoliol
PubChem CID: 21603521
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| Compound Synonyms | 13-O-acetyl wallifoliol, CHEMBL447667 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,14-diacetyloxy-9,11-dihydroxy-10,13,16,16-tetramethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIAGJENBRDLBMJ-BEZTUGLTSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.059 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.465 |
| Compound Name | 13-O-acetyl wallifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8643458857142865 |
| Inchi | InChI=1S/C31H36O11/c1-15-19(39-16(2)32)13-29-22(15)31(37,26(36)42-27(29,4)5)28(6)20(34)12-21-30(14-38-21,41-17(3)33)23(28)24(29)40-25(35)18-10-8-7-9-11-18/h7-11,19-21,23-24,34,37H,12-14H2,1-6H3/t19-,20-,21+,23-,24-,28+,29-,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@@]3(C[C@@H]1OC(=O)C)[C@H]([C@H]4[C@]([C@@]2(C(=O)OC3(C)C)O)([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients