7,13-Diacetylwallifoliol
PubChem CID: 21603522
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| Compound Synonyms | 7,13-diacetylwallifoliol, CHEMBL447125 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11S,14S)-4,9,14-triacetyloxy-11-hydroxy-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 | 1.8 |
| Molecular Formula | C33H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNZAXYQORLDPNX-FXVZGFPASA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -4.19 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.562 |
| Compound Name | 7,13-Diacetylwallifoliol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.345027666666668 |
| Inchi | InChI=1S/C33H38O12/c1-16-21(41-17(2)34)14-31-24(16)33(39,28(38)45-29(31,5)6)30(7)22(42-18(3)35)13-23-32(15-40-23,44-19(4)36)25(30)26(31)43-27(37)20-11-9-8-10-12-20/h8-12,21-23,25-26,39H,13-15H2,1-7H3/t21-,22-,23+,25-,26-,30+,31-,32-,33+/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)OC(=O)C)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