Structural Complex
Chemical ID: A1EZD
IUPAC Name: [(2~{R})-3-[[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-azanyl-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-heptanoyloxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-butanoyloxy-propyl] heptanoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCC(O[C@@H]2CC[C@@H](O[C@@H]3CCCCO3)CO2)CC1
InChI: InChI=1S/C16H28O4/c1-2-6-13(7-3-1)19-16-10-9-14(12-18-16)20-15-8-4-5-11-17-15/h13-16H,1-12H2/t14-,15-,16-/m1/s1
InChI Key: VRKOZDUHRUORNR-BZUAXINKSA-N
Physiochemical Descriptor:
Formula: C41 H76 N2 O26 P2
Molecular weight: 1074.987
Hydrogen Bond Acceptor: 26
Hydrogen Bond Donor: 12
Rotatable Bonds: 32
Heavy Atoms: 71
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[[(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-azanyl-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl]oxy-6-heptanoyloxy-3,4,5-tris(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-2-butanoyloxy-propyl] heptanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C41H76N2O26P2/c1-4-7-9-11-14-25(46)59-20-22(62-26(47)13-6-3)21-61-71(57,58)69-39-36(65-27(48)15-12-10-8-5-2)33(53)31(51)34(54)37(39)67-40-28(43)30(50)35(24(19-45)64-40)66-41-38(68-70(55,56)60-17-16-42)32(52)29(49)23(18-44)63-41/h22-24,28-41,44-45,49-54H,4-21,42-43H2,1-3H3,(H,55,56)(H,57,58)/t22-,23-,24-,28-,29-,30-,31+,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-/m1/s1
InChIKey InChI 1.06 WUFALRMKBVZASY-OLSGVNHHSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[P](O)(=O)OCCN)[C@H](O)[C@H]2N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(=O)CCCCCC)OC(=O)CCC
SMILES CACTVS 3.385 CCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O[P](O)(=O)OCCN)[CH](O)[CH]2N)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCC)OC(=O)CCC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OC(=O)CCCCCC)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OP(=O)(O)OCCN)O)N)OC(=O)CCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC(=O)CCCCCC)O)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)OP(=O)(O)OCCN)O)N)OC(=O)CCC
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