[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate
PubChem CID: 156012904
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| Compound Synonyms | CHEMBL4638784 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGWPUKKXUOOCAI-NQDVMZHISA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.218 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.126 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.413330482926831 |
| Inchi | InChI=1S/C31H36O10/c1-14(2)25(34)37-22-17(6)30-19-12-16(5)21(33)28(19,36)26(35)27(13-32)23(38-27)20(30)24-29(22,15(3)4)40-31(39-24,41-30)18-10-8-7-9-11-18/h7-12,14,17,19-20,22-24,26,32,35-36H,3,13H2,1-2,4-6H3/t17-,19-,20+,22-,23+,24-,26-,27+,28-,29+,30+,31-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients