(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 102023622
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| Topological Polar Surface Area | 328.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | MZZDDHFFWNQNSE-ZSXGMOSHSA-N |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 686.227 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 686.227 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 686.6 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 19.0 |
| Nih Violation | True |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-20(39)18(37)15(34)10(6-30)43-25)47-26-21(40)22(16(35)11(7-31)44-26)45-24-19(38)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@]1([C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Xlogp | -7.3 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H42O20 |
- 1. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Source_db:npass_chem_all