methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 71552449
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| Compound Synonyms | CHEMBL2316917 |
|---|---|
| Topological Polar Surface Area | 281.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C32H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSRRWPAMFHNUSX-DALANRPMSA-N |
| Fcsp3 | 0.5625 |
| Logs | -1.959 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.15 |
| Compound Name | methyl (1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 712.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.5425548000000044 |
| Inchi | InChI=1S/C32H40O18/c1-44-29(43)16-10-46-30(22-14(9-33)4-5-15(16)22)50-32-28(42)26(40)24(38)20(49-32)12-47-31-27(41)25(39)23(37)19(48-31)11-45-21(36)7-3-13-2-6-17(34)18(35)8-13/h2-4,6-8,10,15,19-20,22-28,30-35,37-42H,5,9,11-12H2,1H3/b7-3+/t15-,19-,20-,22-,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all