Acetylgaertneroside
PubChem CID: 44559437
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| Compound Synonyms | Acetylgaertneroside, methyl (1R,4aS,7R,7aS)-1-((2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-4'-(hydroxy-(4-hydroxyphenyl)methyl)-5'-oxospiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate, methyl (1R,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, CHEMBL464502, 497178-34-4 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C28H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDUPWFOFVQZENO-YNFGFELQSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.332 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.533 |
| Compound Name | Acetylgaertneroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 590.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8618250857142886 |
| Inchi | InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20?,21-,22+,23-,26-,27+,28-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]3[C@H](C=C[C@@]34C=C(C(=O)O4)C(C5=CC=C(C=C5)O)O)C(=CO2)C(=O)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all