[(1R,2R,4S,5R,6R,10R,11R,12S,13S,14S,15S)-13-acetyloxy-5,6,11,14-tetrahydroxy-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)-deca-2,4-dienoate
PubChem CID: 46836364
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| Compound Synonyms | CHEMBL4452089 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,4S,5R,6R,10R,11R,12S,13S,14S,15S)-13-acetyloxy-5,6,11,14-tetrahydroxy-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)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C32H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHDFEAPOLLGWDM-ZHUQTDIUSA-N |
| Fcsp3 | 0.65625 |
| Logs | -3.836 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.56 |
| Compound Name | [(1R,2R,4S,5R,6R,10R,11R,12S,13S,14S,15S)-13-acetyloxy-5,6,11,14-tetrahydroxy-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)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3594966000000035 |
| Inchi | InChI=1S/C32H44O11/c1-7-8-9-10-11-12-13-14-22(35)42-27-23-26-29(16-33,43-26)28(37)32(40)21(15-18(4)24(32)36)31(23,39)19(5)25(41-20(6)34)30(27,38)17(2)3/h11-15,19,21,23,25-28,33,37-40H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21+,23+,25-,26+,27-,28-,29+,30-,31-,32-/m0/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)O)C=C(C4=O)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients