Structural Complex
Chemical ID: A1JMB
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~{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]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](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)O2)OC1
InChI: InChI=1S/C47H78O17/c1-4-19-49-40(13-1)54-30-36-24-34(61-46-38(11-8-22-52-46)63-41-14-2-5-20-50-41)26-44(59-36)56-31-37-25-35(62-47-39(12-9-23-53-47)64-42-15-3-6-21-51-42)27-45(60-37)58-33-16-17-43(55-29-33)57-32-10-7-18-48-28-32/h32-47H,1-31H2/t32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45+,46+,47+/m0/s1
InChI Key: OSCQGJLJLPZSST-ZGMPZJPLSA-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~{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~{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]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)21-22-120-138(114,115)137-139(116,117)136-76-49(85-38(8)94)58(103)69(45(29-92)127-76)130-75-48(84-37(7)93)57(102)70(44(28-91)126-75)131-81-68(113)72(133-83-74(63(108)54(99)43(27-90)125-83)135-80-66(111)61(106)52(97)41(25-88)123-80)56(101)47(129-81)31-119-78-67(112)71(55(100)46(128-78)30-118-77-64(109)59(104)50(95)39(23-86)121-77)132-82-73(62(107)53(98)42(26-89)124-82)134-79-65(110)60(105)51(96)40(24-87)122-79/h13,15,17,19,36,39-83,86-92,95-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,93)(H,85,94)(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 NXZQPIZBBWUWAA-ZUFSPYJNSA-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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[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]4O)[C@@H](O)[C@H](O[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]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[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]4O)[CH](O)[CH](O[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)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)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)COC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)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
Feedback Form
Name
Email
Institute
Feedback