methyl (4S,5E,6S)-4-[2-[[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11051372
Connections displayed (default: 10).
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| Topological Polar Surface Area | 386.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (4S,5E,6S)-4-[2-[[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-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 | -1.7 |
| Molecular Formula | C46H58O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJIBYWMHTBDPCP-UNLHVXOPSA-N |
| Fcsp3 | 0.5434782608695652 |
| Logs | -2.536 |
| Rotatable Bond Count | 20.0 |
| Logd | -0.091 |
| Compound Name | methyl (4S,5E,6S)-4-[2-[[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-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 | 1010.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1010.33 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1010.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8167294225352144 |
| Inchi | InChI=1S/C46H58O25/c1-4-22-23(24(42(61)62-3)17-65-43(22)71-46-38(59)36(57)34(55)29(16-47)67-46)15-32(53)64-18-30-40(69-31(52)10-7-20-5-8-25(48)27(50)13-20)41(70-45-37(58)35(56)33(54)19(2)66-45)39(60)44(68-30)63-12-11-21-6-9-26(49)28(51)14-21/h4-10,13-14,17,19,23,29-30,33-41,43-51,54-60H,11-12,15-16,18H2,1-3H3/b10-7+,22-4+/t19-,23-,29+,30+,33-,34+,35+,36-,37+,38+,39+,40+,41+,43-,44+,45-,46-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O |
| Nring | 6.0 |
| 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