Structural Complex
Chemical ID: A1E5V
IUPAC Name: [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-decanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] dodecanoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCCCC1
InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C42 H79 O14 P
Molecular weight: 839.042
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 5
Rotatable Bonds: 44
Heavy Atoms: 57
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-decanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-undecanoyloxy-propyl] dodecanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C42H79O14P/c1-4-7-10-13-16-18-21-22-25-28-34(43)52-31-33(54-35(44)29-26-24-20-17-14-11-8-5-2)32-53-57(50,51)56-42-40(49)38(47)37(46)39(48)41(42)55-36(45)30-27-23-19-15-12-9-6-3/h33,37-42,46-49H,4-32H2,1-3H3,(H,50,51)/t33-,37+,38+,39-,40-,41-,42+/m1/s1
InChIKey InChI 1.06 TZRQRTUJJJVTAX-RFVQHFLWSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1OC(=O)CCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCCCCC)O)O)O)O)OC(=O)CCCCCCCCCC
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