1-O-methyl 4-O-[[(2R,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S)-9,21,22-trihydroxy-9-[[(E)-4-hydroxy-3-methylbut-2-enoyl]oxymethyl]-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,15,25-tetraen-5-yl]methyl] butanedioate
PubChem CID: 137634405
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4063329 |
|---|---|
| Topological Polar Surface Area | 212.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 1-O-methyl 4-O-[[(2R,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S)-9,21,22-trihydroxy-9-[[(E)-4-hydroxy-3-methylbut-2-enoyl]oxymethyl]-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,15,25-tetraen-5-yl]methyl] butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C40H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAZKYRUEJZGVHO-VYYXUNDMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.453 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.041 |
| Compound Name | 1-O-methyl 4-O-[[(2R,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S)-9,21,22-trihydroxy-9-[[(E)-4-hydroxy-3-methylbut-2-enoyl]oxymethyl]-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,15,25-tetraen-5-yl]methyl] butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 748.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1234236000000015 |
| Inchi | InChI=1S/C40H44O14/c1-16(13-41)8-29(44)52-15-38(48)24-11-23(24)36(3)25(38)12-22-20(14-51-28(43)7-6-27(42)50-5)34(46)53-39(22)26(36)10-19-18-9-21(18)37(4)31(19)32(39)30-17(2)33(45)54-40(30,49)35(37)47/h8,10,18,21,23-26,35,41,47-49H,6-7,9,11-15H2,1-5H3/b16-8+/t18-,21-,23-,24+,25-,26+,35-,36+,37+,38+,39+,40+/m1/s1 |
| Smiles | CC1=C2C3=C4C(=C[C@@H]5[C@@]36C(=C(C(=O)O6)COC(=O)CCC(=O)OC)C[C@@H]7[C@@]5([C@@H]8C[C@@H]8[C@]7(COC(=O)/C=C(\C)/CO)O)C)[C@H]9C[C@H]9[C@@]4([C@H]([C@]2(OC1=O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients