[(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 54581352
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| Compound Synonyms | CHEMBL1774414 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGQIDAUSKKGKHE-ZKODPHERSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.516 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.339 |
| Compound Name | [(1R,2S,4R,9R,10R,11R,12S,14R,15R,18R)-14-acetyloxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-6-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3771742000000025 |
| Inchi | InChI=1S/C30H40O9/c1-9-14(2)27(34)39-21-12-20(37-16(4)31)28(5)13-36-24-25(28)29(21,6)19(11-22(33)35-8)30(7)23-15(3)17(32)10-18(23)38-26(24)30/h9,18-21,24-26H,10-13H2,1-8H3/b14-9-/t18-,19-,20-,21+,24-,25+,26-,28-,29+,30-/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]([C@]4([C@@H]3O[C@H]5C4=C(C(=O)C5)C)C)CC(=O)OC)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients