(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 6324939
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C18H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGTOQZXEDWBWCF-MNIQVYHASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.036 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.895 |
| Compound Name | (1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 432.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0192940000000013 |
| Inchi | InChI=1S/C18H24O12/c1-7(20)28-6-18(26)3-2-8-9(15(24)25)5-27-16(11(8)18)30-17-14(23)13(22)12(21)10(4-19)29-17/h2-3,5,8,10-14,16-17,19,21-23,26H,4,6H2,1H3,(H,24,25)/t8-,10-,11-,12-,13+,14-,16+,17+,18+/m1/s1 |
| Smiles | CC(=O)OC[C@]1(C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Source_db:cmaup_ingredients