[(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] butanoate
PubChem CID: 156014632
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| Compound Synonyms | CHEMBL4635441 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| 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] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C31H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYMNUUXORAILER-IRRCNJTOSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.164 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.407 |
| 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] butanoate |
| 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 | -4.2150304829268315 |
| Inchi | InChI=1S/C31H36O10/c1-6-10-20(33)37-23-17(5)30-19-13-16(4)22(34)28(19,36)26(35)27(14-32)24(38-27)21(30)25-29(23,15(2)3)40-31(39-25,41-30)18-11-8-7-9-12-18/h7-9,11-13,17,19,21,23-26,32,35-36H,2,6,10,14H2,1,3-5H3/t17-,19-,21+,23-,24+,25-,26-,27+,28-,29+,30+,31-/m1/s1 |
| Smiles | CCCC(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(O[C@@](O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)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