Structural Complex
Chemical ID: A1JDU
IUPAC Name: (2~{R},6~{a}~{R},7~{R},9~{R},10~{S},10~{a}~{S})-9-(hydroxymethyl)-7-[(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-10-oxidanyl-3,4,5,6~{a},7,9,10,10~{a}-octahydro-2~{H}-pyrano[3,4-b][1,4]dioxocine-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CC[C@H](O[C@@H]2CCCC[C@H]2O[C@@H]2OCC[C@@H]3OCCCCO[C@@H]23)OC1
InChI: InChI=1S/C20H34O6/c1-2-8-16(15(7-1)25-18-9-3-4-12-22-18)26-20-19-17(10-14-24-20)21-11-5-6-13-23-19/h15-20H,1-14H2/t15-,16-,17+,18+,19-,20+/m1/s1
InChI Key: LEOJEJYJCSHOKY-JWLCQNFESA-N
Physiochemical Descriptor:
Formula: C24 H40 O13
Molecular weight: 536.567
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 6
Rotatable Bonds: 13
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},6~{a}~{R},7~{R},9~{R},10~{S},10~{a}~{S})-9-(hydroxymethyl)-7-[(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-10-oxidanyl-3,4,5,6~{a},7,9,10,10~{a}-octahydro-2~{H}-pyrano[3,4-b][1,4]dioxocine-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C24H40O13/c1-10-5-3-6-12(19(10)37-23-18(29)17(28)15(26)11(2)33-23)35-24-21-20(16(27)14(9-25)36-24)34-13(22(30)31)7-4-8-32-21/h10-21,23-29H,3-9H2,1-2H3,(H,30,31)/t10-,11-,12+,13+,14+,15+,16-,17+,18-,19+,20-,21+,23-,24+/m0/s1
InChIKey InChI 1.06 UQQMCKVPXPADLX-FPJSVVHDSA-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](CCCO[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](CCCO[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](CCCO4)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(CCCO4)C(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 178292090
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