Structural Complex
Chemical ID: A1JMA
IUPAC Name: [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CC[C@@H](OC[C@@H]2C[C@H](O[C@H]3OCCC[C@@H]3O[C@@H]3CCCCO3)C[C@H](O[C@H]3CC[C@H](O[C@H]4CCCOC4)OC3)O2)OC1
InChI: InChI=1S/C31H52O11/c1-3-14-33-27(9-1)36-21-25-17-24(41-31-26(8-6-16-35-31)42-28-10-2-4-15-34-28)18-30(40-25)39-23-11-12-29(37-20-23)38-22-7-5-13-32-19-22/h22-31H,1-21H2/t22-,23-,24-,25-,26-,27+,28+,29-,30+,31+/m0/s1
InChI Key: QFUVNRSCNSGCAJ-LKHLIKSOSA-N
Physiochemical Descriptor:
Formula: C65 H112 N2 O37 P2
Molecular weight: 1575.524
Hydrogen Bond Acceptor: 37
Hydrogen Bond Donor: 21
Rotatable Bonds: 65
Heavy Atoms: 106
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-oxan-2-yl] [oxidanyl-[(3~{S},6~{Z},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C65H112N2O37P2/c1-29(2)13-9-14-30(3)15-10-16-31(4)17-11-18-32(5)19-12-20-33(6)21-22-92-105(87,88)104-106(89,90)103-61-43(67-35(8)74)49(80)56(40(27-72)97-61)99-60-42(66-34(7)73)48(79)57(39(26-71)96-60)100-64-55(86)58(47(78)41(98-64)28-91-62-53(84)50(81)44(75)36(23-68)93-62)101-65-59(52(83)46(77)38(25-70)95-65)102-63-54(85)51(82)45(76)37(24-69)94-63/h13,15,17,19,33,36-65,68-72,75-86H,9-12,14,16,18,20-28H2,1-8H3,(H,66,73)(H,67,74)(H,87,88)(H,89,90)/b30-15+,31-17+,32-19-/t33-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56+,57+,58-,59-,60-,61+,62-,63+,64-,65+/m0/s1
InChIKey InChI 1.06 MDEDZFMSXUPMSK-WHWUJTIZSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CCO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(C)/CC\C=C(/C)CC\C=C(C)\CCC=C(C)C
SMILES CACTVS 3.385 C[CH](CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]3O)[CH](O)[CH]2NC(C)=O)[CH](O)[CH]1NC(C)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H](CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
SMILES OpenEye OEToolkits 2.0.7 CC(CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
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