methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 10795889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL20572141 |
|---|---|
| Topological Polar Surface Area | 322.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C43H60O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEHQBLYCUVJSGZ-BGSHFNPISA-N |
| Fcsp3 | 0.7209302325581395 |
| Logs | -3.568 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.758 |
| Compound Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[[(1S,5S,6E,7S,14R,15S,16S,17R)-6-ethylidene-14,17-dimethyl-3,11-dioxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-en-16-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.358 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 928.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7711722000000045 |
| Inchi | InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-14-24-18(4)27-8-21(24)17(3)13-58-39(55)26-16-60-41(20(7-2)23(26)10-31(47)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3/b19-6+,20-7+/t17-,18+,21-,22-,23-,24+,27-,28+,29+,32+,33+,34-,35-,36+,37+,40-,41-,42-,43-/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@@H]([C@H]3C)COC(=O)C[C@@H]\5C(=CO[C@H](/C5=C/C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients