[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-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-14-yl] (2Z,4E)-tetradeca-2,4-dienoate
PubChem CID: 118705844
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| Compound Synonyms | CHEMBL3309437 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-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-14-yl] (2Z,4E)-tetradeca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C34H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJBXOYWCVGECEL-MBMZLHFWSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.106 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.106 |
| Compound Name | [(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-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-14-yl] (2Z,4E)-tetradeca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.828343 |
| Inchi | InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-31(21(2)3)19-23(5)33(40)24-18-22(4)27(37)34(24,41)30(39)32(20-35)29(43-32)26(33)28(31)38/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16-/t23-,24+,26-,28-,29+,30-,31-,32+,33+,34-/m1/s1 |
| Smiles | CCCCCCCCC/C=C/C=C\C(=O)O[C@]1(C[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3([C@@H]([C@@]4([C@H]([C@H]2[C@H]1O)O4)CO)O)O)C)O)C)C(=C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients