[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15-hydroxy-2-(2-methoxy-2-oxoacetyl)-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155526837
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| Compound Synonyms | CHEMBL4458172 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15-hydroxy-2-(2-methoxy-2-oxoacetyl)-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWWUSDUBCBBILZ-UMVJESIMSA-N |
| Fcsp3 | 0.5625 |
| Logs | -4.933 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.839 |
| Compound Name | [(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15-hydroxy-2-(2-methoxy-2-oxoacetyl)-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-19-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.012701238095239 |
| Inchi | InChI=1S/C32H36O10/c1-7-16(2)26(35)41-28-30(4)14-21-31(5,24(30)23(34)27(36)38-6)19-8-10-29(3)20(18(19)13-32(28,37)42-21)12-22(33)40-25(29)17-9-11-39-15-17/h7,9,11-13,15,19,21,24-25,28,37H,8,10,14H2,1-6H3/b16-7+/t19-,21-,24+,25-,28-,29+,30+,31-,32-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@]2(C[C@H]3[C@@]([C@@H]2C(=O)C(=O)OC)([C@H]4CC[C@]5([C@@H](OC(=O)C=C5C4=C[C@@]1(O3)O)C6=COC=C6)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients