4-O-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16-hydroperoxy-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),5,25-trien-5-yl]methyl] 1-O-methyl butanedioate
PubChem CID: 137647781
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| Compound Synonyms | CHEMBL4084973 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 4-O-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16-hydroperoxy-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),5,25-trien-5-yl]methyl] 1-O-methyl butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C40H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPBOQEARWFLMMR-CTCIEULHSA-N |
| Fcsp3 | 0.675 |
| Logs | -4.186 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.271 |
| Compound Name | 4-O-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-16-hydroperoxy-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),5,25-trien-5-yl]methyl] 1-O-methyl butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 782.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8021104000000023 |
| Inchi | InChI=1S/C40H46O16/c1-16(13-41)8-28(44)53-15-37(48)22-9-20(22)35(3)24(37)11-19-18(14-52-27(43)7-6-26(42)51-5)33(46)54-39(19)25(35)12-38(56-50)23-10-21(23)36(4)31(38)30(39)29-17(2)32(45)55-40(29,49)34(36)47/h8,20-25,34,41,47-50H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40+/m1/s1 |
| Smiles | CC1=C2C3=C4[C@]([C@@H]5C[C@@H]5[C@]4(C[C@@H]6[C@@]37C(=C(C(=O)O7)COC(=O)CCC(=O)OC)C[C@@H]8[C@@]6([C@@H]9C[C@@H]9[C@]8(COC(=O)/C=C(\C)/CO)O)C)OO)([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