methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 24878902
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| Compound Synonyms | CHEMBL463844 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C23H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMBIVWMXUPESGV-JXGQDRBRSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -1.438 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.552 |
| Compound Name | methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.11226820000000215 |
| Inchi | InChI=1S/C23H34O14/c1-8-14(25)16(27)18(29)22(35-8)34-7-12-15(26)17(28)19(30)23(36-12)37-21-13-9(5-24)3-4-10(13)11(6-33-21)20(31)32-2/h3,6,8,10,12-19,21-30H,4-5,7H2,1-2H3/t8-,10+,12+,13+,14-,15+,16+,17-,18+,19+,21-,22+,23-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@H](CC=C4CO)C(=CO3)C(=O)OC)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all