Structural Complex
Chemical ID: CTQ
IUPAC Name: (2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCC(OC[C@@H]2CCC[C@@H](OC[C@@H]3CCCCO3)O2)OC1
InChI: InChI=1S/C17H30O5/c1-3-10-18-14(6-1)12-21-17-9-5-7-15(22-17)13-20-16-8-2-4-11-19-16/h14-17H,1-13H2/t14-,15-,16+,17-/m0/s1
InChI Key: NFTKXKZUANCSOF-NXOAAHMSSA-N
Physiochemical Descriptor:
Formula: C102 H190 N2 O32 P2
Molecular weight: 2018.542
Hydrogen Bond Acceptor: 32
Hydrogen Bond Donor: 14
Rotatable Bonds: 106
Heavy Atoms: 138
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R},4~{R},5~{S},6~{S})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{S})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/t77-,78-,79-,80+,81-,82-,83-,84-,91+,92-,93+,94+,95+,96-,97-,98+,99+,100+,102-/m1/s1
InChIKey InChI 1.06 AZXYYZACAOTCLK-SRFXZGGDSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC[C@H]2O[C@@H](O[P](O)(O)=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2O)O[C@H](CO[C@@]3(C[C@@H](O)[C@H](O)[C@@H](O3)[C@H](O)CO)C(O)=O)[C@H]1O[P](O)(O)=O
SMILES CACTVS 3.385 CCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCCCCC)[CH](OC(=O)C[CH](O)CCCCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@@H]([C@@H](O2)[C@@H](CO)O)O)O)C(=O)O)OC[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)OC1C(C(OC(C1OP(=O)(O)O)COC2(CC(C(C(O2)C(CO)O)O)O)C(=O)O)OCC3C(C(C(C(O3)OP(=O)(O)O)NC(=O)CC(CCCCCCCCCCC)O)OC(=O)CC(CCCCCCCCCCC)O)O)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Chemical Database Mapping
Database Reference ID
PubChem 170452596
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