Structural Complex
Chemical ID: A1JL9
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~{R},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~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(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](O[C@H]2CCO[C@H](OC[C@@H]3C[C@H](O[C@H]4OCCC[C@@H]4O[C@@H]4CCCCO4)C[C@H](O[C@H]4CC[C@H](O[C@H]5CCCOC5)OC4)O3)C2)OC1
InChI: InChI=1S/C36H60O13/c1-3-15-38-31(9-1)44-25-13-18-40-34(20-25)43-24-29-19-28(48-36-30(8-6-17-41-36)49-32-10-2-4-16-39-32)21-35(47-29)46-27-11-12-33(42-23-27)45-26-7-5-14-37-22-26/h25-36H,1-24H2/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+,36+/m0/s1
InChI Key: GMJPNDMXFNUJDE-JTVOENELSA-N
Physiochemical Descriptor:
Formula: C71 H122 N2 O42 P2
Molecular weight: 1737.664
Hydrogen Bond Acceptor: 42
Hydrogen Bond Donor: 24
Rotatable Bonds: 71
Heavy Atoms: 117
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~{R},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~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(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/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-70-59(95)63(112-71-64(55(91)48(84)39(25-76)105-71)113-69-57(93)54(90)47(83)38(24-75)104-69)50(86)43(108-70)29-100-67-58(94)62(49(85)40(26-77)102-67)111-68-56(92)53(89)46(82)37(23-74)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/b31-15+,32-17+,33-19-/t34-,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-,66+,67-,68+,69+,70-,71+/m0/s1
InChIKey InChI 1.06 AAUUHFVFQDFOOK-SOWUKSPRSA-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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[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]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)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)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
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