1-O-Deacetylohchinolide A
PubChem CID: 11296398
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| Compound Synonyms | 1-O-Deacetylohchinolide A, ((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) benzoate, [(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] benzoate, CHEMBL452119 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| 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] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C35H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWJAWGVIFNYCFB-QCESWYFESA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.714 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.295 |
| Compound Name | 1-O-Deacetylohchinolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.809915200000002 |
| Inchi | InChI=1S/C35H40O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1 |
| Smiles | CC1=C2[C@H](C[C@H]1C3=COC=C3)OC(=O)C[C@H]4[C@]2([C@@H]([C@H]5[C@@H]6[C@@]4([C@H](C[C@H]([C@]6(CO5)C)OC(=O)C)O)C)OC(=O)C7=CC=CC=C7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients