1-O-Deacetyl-1-O-Tigloylohchinolide B
PubChem CID: 11181409
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| Compound Synonyms | 1-O-Deacetyl-1-O-tigloylohchinolide B, ((1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-((E)-2-methylbut-2-enoyl)oxy-4-oxo-5,14-dioxapentacyclo(11.6.1.02,11.06,10.016,20)icos-9-en-19-yl) (E)-2-methylbut-2-enoate, [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate, CHEMBL507680 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-2-methylbut-2-enoyl]oxy-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C38H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIBRUGXOAJNWGD-RZCUOKHCSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -5.22 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.547 |
| Compound Name | 1-O-Deacetyl-1-O-Tigloylohchinolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.701893733333334 |
| Inchi | InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,31-,32+,33-,36-,37+,38-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4CC(=O)O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3OC(=O)/C(=C/C)/C)C)C)C6=COC=C6)C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients