[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate
PubChem CID: 162643343
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| Compound Synonyms | CHEMBL4776317, [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C39H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIGLNHBVZXDITQ-GHCVEVGJSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -1.279 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.99 |
| Compound Name | [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-14-isopropenyl-8,12-dimethyl-7-oxo-13-[(E)-3-phenylprop-2-enoyl]oxy-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.172972400000002 |
| Inchi | InChI=1S/C39H48O11/c1-6-7-8-9-10-11-15-18-28(41)49-34-30-33-36(22-40,50-33)35(44)39(47)27(21-24(4)31(39)43)38(30,46)25(5)32(37(34,45)23(2)3)48-29(42)20-19-26-16-13-12-14-17-26/h10-21,25,27,30,32-35,40,44-47H,2,6-9,22H2,1,3-5H3/b11-10+,18-15+,20-19+/t25-,27+,30+,32-,33+,34-,35-,36+,37+,38+,39-/m1/s1 |
| Smiles | CCCCC/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=CC=C5)C)O)C=C(C4=O)C)O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients