[(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate
PubChem CID: 46886776
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1096218 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C34H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWZIZQFWAANZRA-KUTWFHBRSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.075 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.005 |
| Compound Name | [(1S,2S,4R,5S,6S,10R,11R,12R,13R,14R,18R)-5,6-dihydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-11-phenoxy-14-prop-1-en-2-yl-3,15,17-trioxapentacyclo[9.7.0.02,4.06,10.014,18]octadec-8-en-13-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.426560581818184 |
| Inchi | InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]3O5)CO)O)O)C)OC6=CC=CC=C6)OCO2)C(=C)C)OC(=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients