Structural Complex
Chemical ID: A1JDV
IUPAC Name: (2~{R},7~{a}~{R},8~{R},10~{R},11~{S},11~{a}~{S})-10-(hydroxymethyl)-8-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-11-oxidanyl-2,3,4,5,6,7~{a},8,10,11,11~{a}-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCO[C@H]2[C@H](O[C@@H]3CCCC[C@H]3O[C@H]3CCCCO3)OCC[C@@H]2OCC1
InChI: InChI=1S/C21H36O6/c1-5-12-22-18-11-15-25-21(20(18)24-14-6-1)27-17-9-3-2-8-16(17)26-19-10-4-7-13-23-19/h16-21H,1-15H2/t16-,17-,18+,19+,20-,21+/m1/s1
InChI Key: PHXLVUCEUJGCIM-OUCVULTDSA-N
Physiochemical Descriptor:
Formula: C25 H42 O13
Molecular weight: 550.593
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 6
Rotatable Bonds: 13
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},7~{a}~{R},8~{R},10~{R},11~{S},11~{a}~{S})-10-(hydroxymethyl)-8-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-cyclohexyl]oxy-11-oxidanyl-2,3,4,5,6,7~{a},8,10,11,11~{a}-decahydropyrano[3,4-b][1,4]dioxonine-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H42O13/c1-11-6-5-8-13(20(11)38-24-19(30)18(29)16(27)12(2)34-24)36-25-22-21(17(28)15(10-26)37-25)35-14(23(31)32)7-3-4-9-33-22/h11-22,24-30H,3-10H2,1-2H3,(H,31,32)/t11-,12-,13+,14+,15+,16+,17-,18+,19-,20+,21-,22+,24-,25+/m0/s1
InChIKey InChI 1.06 XSPSCVPLYHMYSD-LSFGATQJSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@H](CCCCO[C@@H]23)C(O)=O)[C@@H]1O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O
SMILES CACTVS 3.385 C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH]3O[CH](CCCCO[CH]23)C(O)=O)[CH]1O[CH]4O[CH](C)[CH](O)[CH](O)[CH]4O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1CCC[C@H]([C@@H]1O[C@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O)O[C@H]3[C@H]4[C@H]([C@H]([C@H](O3)CO)O)O[C@H](CCCCO4)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC1CCCC(C1OC2C(C(C(C(O2)C)O)O)O)OC3C4C(C(C(O3)CO)O)OC(CCCCO4)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 178292089
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