Structural Complex
Chemical ID: A1JDT
IUPAC Name: (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(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-3-oxidanyl-5-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(O[C@H]1[C@H](O[C@@H]2CCCC[C@H]2O[C@H]2CCCCO2)OCC[C@@H]1OCCC1CCCCC1)c1ccccc1
InChI: InChI=1S/C31H46O7/c32-30(24-13-5-2-6-14-24)38-29-27(33-21-18-23-11-3-1-4-12-23)19-22-35-31(29)37-26-16-8-7-15-25(26)36-28-17-9-10-20-34-28/h2,5-6,13-14,23,25-29,31H,1,3-4,7-12,15-22H2/t25-,26-,27+,28+,29-,31+/m1/s1
InChI Key: BJBKMLSPDVAXMR-GZRUFVHLSA-N
Physiochemical Descriptor:
Formula: C35 H52 O14
Molecular weight: 696.779
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 6
Rotatable Bonds: 19
Heavy Atoms: 49
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(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-3-oxidanyl-5-(phenylcarbonyloxy)oxan-4-yl]oxy-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H52O14/c1-18-10-9-15-22(29(18)49-34-28(40)27(39)25(37)19(2)44-34)46-35-31(48-33(43)21-13-7-4-8-14-21)30(26(38)24(17-36)47-35)45-23(32(41)42)16-20-11-5-3-6-12-20/h4,7-8,13-14,18-20,22-31,34-40H,3,5-6,9-12,15-17H2,1-2H3,(H,41,42)/t18-,19-,22+,23-,24+,25+,26-,27+,28-,29+,30-,31+,34-,35+/m0/s1
InChIKey InChI 1.06 VDOUVORMNXGWNF-PXFRMPBBSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H]1CCC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(O)=O)[C@H]2OC(=O)c4ccccc4)[C@@H]1O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O
SMILES CACTVS 3.385 C[CH]1CCC[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[CH](CC3CCCCC3)C(O)=O)[CH]2OC(=O)c4ccccc4)[CH]1O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O
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]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC1CCCC(C1OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)OC(=O)c5ccccc5
Chemical Database Mapping
Database Reference ID
PubChem 24896382
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