[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID: 137644709
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4090868 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C36H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWFZOKHQOUUVKD-PCPMNMFASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.914 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.698 |
| Compound Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,23Z)-9,21-dihydroxy-5-(hydroxymethyl)-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-5,16(24)-dien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.762270200000002 |
| Inchi | InChI=1S/C36H42O11/c1-14(11-37)6-25(39)46-13-35(44)22-9-21(22)33(3)23(35)10-20-18(12-38)32(43)47-36(20)24(33)8-17-16-7-19(16)34(4)27(17)28(36)26(29(40)30(34)41)15(2)31(42)45-5/h6,16,19,21-24,28,30,37-38,41,44H,7-13H2,1-5H3/b14-6+,26-15-/t16-,19-,21-,22+,23-,24+,28+,30+,33+,34+,35+,36+/m1/s1 |
| Smiles | C/C(=C\C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3CC6=C7[C@@H]5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]([C@]7([C@H]8[C@@H]6C8)C)O)CO)C)O)/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients