4-O-[(E)-4-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-16-hydroperoxy-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-1(24),5-dien-9-yl]methoxy]-2-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate
PubChem CID: 137659433
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4097302 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 4-O-[(E)-4-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-16-hydroperoxy-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-1(24),5-dien-9-yl]methoxy]-2-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C41H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNGMOCXFCHIHGP-GFUGIHTOSA-N |
| Fcsp3 | 0.6585365853658537 |
| Logs | -1.781 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.253 |
| Compound Name | 4-O-[(E)-4-[[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-16-hydroperoxy-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-1(24),5-dien-9-yl]methoxy]-2-methyl-4-oxobut-2-enyl] 1-O-methyl butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 796.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7965778000000014 |
| Inchi | InChI=1S/C41H48O16/c1-17(15-54-28(44)8-7-27(43)52-5)9-29(45)55-16-39(50)23-10-21(23)37(3)25(39)12-20-19(14-42)36(49)56-41(20)26(37)13-40(57-51)24-11-22(24)38(4)33(40)31(41)30(32(46)34(38)47)18(2)35(48)53-6/h9,21-26,34,42,47,50-51H,7-8,10-16H2,1-6H3/b17-9+,30-18-/t21-,22-,23+,24+,25-,26+,34+,37+,38+,39+,40+,41+/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]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]8O)C)OO)CO)C)O)/COC(=O)CCC(=O)OC |
| 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