[(1R,2S,5R,6R,11E,14S,15R,18S)-6-(furan-3-yl)-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-8,13,17-trioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155558674
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| Compound Synonyms | CHEMBL4560265 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,6R,11E,14S,15R,18S)-6-(furan-3-yl)-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-8,13,17-trioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-9,11-dien-14-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C32H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLOUUGVDVZPCLS-KWZFZXANSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.983 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.234 |
| Compound Name | [(1R,2S,5R,6R,11E,14S,15R,18S)-6-(furan-3-yl)-18-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15-trimethyl-8,13,17-trioxo-7-oxatetracyclo[13.2.1.02,11.05,10]octadeca-9,11-dien-14-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 | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7481012380952405 |
| Inchi | InChI=1S/C32H36O10/c1-7-16(2)28(37)42-27-21(33)12-18-19(32(5)22(34)14-31(27,4)25(32)24(36)29(38)39-6)8-10-30(3)20(18)13-23(35)41-26(30)17-9-11-40-15-17/h7,9,11-13,15,19,24-27,36H,8,10,14H2,1-6H3/b16-7+,18-12+/t19-,24+,25-,26-,27+,30+,31+,32-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C(=O)/C=C/2\[C@H](CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)[C@@]5([C@H]([C@]1(CC5=O)C)[C@H](C(=O)OC)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients