6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one
PubChem CID: 70698296
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| Compound Synonyms | 6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one, CHEBI:70539, Q27138870 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | BRIOQTDLFXBKFB-WETQLOSTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | 6alpha,7alpha-Epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-tetradeca-2,4-dienoyl-1-tiglien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.351 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 586.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.02,4.06,10.014,16]hexadec-8-en-14-yl] (2E,4Z)-tetradeca-2,4-dienoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 0.0 |
| Esol | -6.173149200000003 |
| Inchi | InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14-,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1 |
| Smiles | CCCCCCCCC/C=C\C=C\C(=O)O[C@@]12C[C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]3[C@@H]1C2(C)C)O5)CO)O)O)C)O)C |
| Xlogp | 5.6 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C34H50O8 |
- 1. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients