1-O-Deacetylohchinolide B
PubChem CID: 11421886
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| Compound Synonyms | 1-O-Deacetylohchinolide B, ((1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo(11.6.1.02,11.06,10.016,20)icos-9-en-12-yl) (E)-2-methylbut-2-enoate, [(1R,2R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate, CHEMBL495473 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| 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)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C33H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHFRBMWFNLUYCY-ABMVXICKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.636 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.828 |
| Compound Name | 1-O-Deacetylohchinolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.28677323809524 |
| Inchi | InChI=1S/C33H42O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@@H]4[C@@]1(C5=C([C@@H](C[C@@H]5OC(=O)C4)C6=COC=C6)C)C)C)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients