[(2S,3S,5S,6R,8S)-3-[(2S,3R,4R,5S,6R)-6-(benzoyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
PubChem CID: 76331994
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3104787 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3S,5S,6R,8S)-3-[(2S,3R,4R,5S,6R)-6-(benzoyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C36H42O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPVGENHRANUECH-BUNNSMRTSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.351 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.416 |
| Compound Name | [(2S,3S,5S,6R,8S)-3-[(2S,3R,4R,5S,6R)-6-(benzoyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.237 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 762.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.062571244444449 |
| Inchi | InChI=1S/C36H42O18/c1-33-14-35(46)21-11-36(33,34(21,32(53-33)54-35)15-48-29(45)17-7-9-18(38)10-8-17)52-31-26(43)24(41)27(51-30-25(42)23(40)22(39)19(12-37)49-30)20(50-31)13-47-28(44)16-5-3-2-4-6-16/h2-10,19-27,30-32,37-43,46H,11-15H2,1H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,30+,31+,32?,33+,34+,35-,36-/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all