(1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 11072720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 342.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -7.3 |
| Molecular Formula | C32H42O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQEYSOSQWZICDM-ANCHEDJZSA-N |
| Fcsp3 | 0.6875 |
| Logs | -0.376 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.582 |
| Compound Name | (1S,4aS,5S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 762.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 762.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8350645999999957 |
| Inchi | InChI=1S/C32H42O21/c33-3-9-1-13(36)19-11(27(44)45)6-48-29(17(9)19)53-32-26(43)24(41)22(39)16(51-32)8-47-28(46)12-7-49-30(18-10(4-34)2-14(37)20(12)18)52-31-25(42)23(40)21(38)15(5-35)50-31/h1-2,6-7,13-26,29-43H,3-5,8H2,(H,44,45)/t13-,14-,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,29-,30-,31-,32-/m0/s1 |
| Smiles | C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CO[C@H]([C@H]5[C@@H]4[C@H](C=C5CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C(=O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients