Structural Complex
Chemical ID: A1JMC
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-[(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-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-[(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-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]2CCCO[C@@H]2O[C@H]2CCO[C@H](OC[C@@H]3C[C@H](O[C@H]4OCCC[C@@H]4O[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/C46H76O17/c1-3-19-48-39(13-1)61-36-10-6-21-51-44(36)59-31-17-24-50-42(26-31)55-30-35-25-34(27-43(58-35)57-33-15-16-41(54-29-33)56-32-9-5-18-47-28-32)60-45-38(12-8-22-52-45)63-46-37(11-7-23-53-46)62-40-14-2-4-20-49-40/h31-46H,1-30H2/t31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44+,45+,46+/m0/s1
InChI Key: AIHQXEOPOLXSNZ-HZKHMMSRSA-N
Physiochemical Descriptor:
Formula: C83 H142 N2 O52 P2
Molecular weight: 2061.945
Hydrogen Bond Acceptor: 52
Hydrogen Bond Donor: 30
Rotatable Bonds: 83
Heavy Atoms: 139
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-[(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-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-[(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-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/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/b33-15+,34-17+,35-19-/t36-,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-,72-,73-,74-,75-,76+,77-,78+,79+,80-,81+,82+,83+/m0/s1
InChIKey InChI 1.06 PWYYAJLOGRNTHW-AGFGAJIBSA-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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]9O)[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]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH]4O)[CH](O)[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)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)OC6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
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