[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-13-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E,6E)-deca-2,4,6-trienoate
PubChem CID: 162649974
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| Compound Synonyms | CHEMBL4747818, [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-13-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C40H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEEROSQFSBPIPG-CWQYUNEMSA-N |
| Fcsp3 | 0.475 |
| Logs | -3.805 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.545 |
| Compound Name | [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-13-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E,6E)-deca-2,4,6-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.924201784905663 |
| Inchi | InChI=1S/C40H48O13/c1-7-8-9-10-11-12-13-14-29(43)52-35-31-34-37(21-41,53-34)36(46)40(49)28(19-23(4)32(40)45)39(31,48)24(5)33(38(35,47)22(2)3)51-30(44)18-16-25-15-17-26(42)27(20-25)50-6/h9-20,24,28,31,33-36,41-42,46-49H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,14-13+,18-16+/t24-,28+,31+,33-,34+,35-,36-,37+,38+,39+,40-/m1/s1 |
| Smiles | CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@]2([C@@H]([C@H]([C@]1(C(=C)C)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)O)C=C(C4=O)C)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients