[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-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,6E)-deca-2,4,6-trienoate
PubChem CID: 156009974
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| Compound Synonyms | CHEMBL4633248 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-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,6E)-deca-2,4,6-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C32H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRWSPKQJZFJPQT-MHQKDACBSA-N |
| Fcsp3 | 0.59375 |
| Logs | -3.649 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.634 |
| Compound Name | [(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-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,6E)-deca-2,4,6-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.135797400000003 |
| Inchi | InChI=1S/C32H42O11/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/h9-15,19,21,23,25-28,33,37-40H,2,7-8,16H2,1,3-6H3/b10-9+,12-11+,14-13+/t19-,21+,23+,25-,26+,27-,28-,29+,30+,31+,32-/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)O)C=C(C4=O)C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients