bis[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-methoxyphenyl)cyclobutane-1,2-dicarboxylate
PubChem CID: 10724799
Connections displayed (default: 10).
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| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | bis[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-methoxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C50H60O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUNSCADIFDQJRY-AOTLEMNDSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.957 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.454 |
| Compound Name | bis[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl] (1R,2S,3R,4S)-3,4-bis(4-methoxyphenyl)cyclobutane-1,2-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.35 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1045.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.764237200000005 |
| Inchi | InChI=1S/C50H60O24/c1-63-21-7-3-19(4-8-21)27-28(20-5-9-22(64-2)10-6-20)30(44(62)68-18-50-32-24(34(54)42(50)74-50)12-14-66-46(32)72-48-40(60)38(58)36(56)26(16-52)70-48)29(27)43(61)67-17-49-31-23(33(53)41(49)73-49)11-13-65-45(31)71-47-39(59)37(57)35(55)25(15-51)69-47/h3-14,23-42,45-48,51-60H,15-18H2,1-2H3/t23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45+,46+,47+,48+,49-,50-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2[C@@H]([C@H]([C@H]2C(=O)OC[C@@]34[C@@H]5[C@@H](C=CO[C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@@H]([C@@H]3O4)O)C(=O)OC[C@@]78[C@@H]9[C@@H](C=CO[C@H]9O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H]7O8)O)C1=CC=C(C=C1)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients