Structural Complex
Chemical ID: A1DAR
IUPAC Name: linearized tylvalosin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCCCCO[C@H]1CCCCO1)CCCCO[C@H]1CC[C@H](O[C@H]2CCCCO2)CO1
InChI: InChI=1S/C26H46O7/c27-22(11-3-1-2-7-17-28-24-13-5-9-19-29-24)12-4-8-18-30-25-16-15-23(21-32-25)33-26-14-6-10-20-31-26/h23-26H,1-21H2/t23-,24+,25+,26-/m0/s1
InChI Key: UKMILRBTCAKOAW-QUMGSSFMSA-N
Physiochemical Descriptor:
Formula: C53 H93 N O20
Molecular weight: 1064.300
Hydrogen Bond Acceptor: 21
Hydrogen Bond Donor: 5
Rotatable Bonds: 50
Heavy Atoms: 74
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3R,4S,5S,6R,8R,12S,14R,15R)-3-(acetyloxy)-14-{[(6-deoxy-2,3-di-O-methyl-beta-D-allopyranosyl)oxy]methyl}-5-({3,6-dideoxy-4-O-[(3xi)-2,6-dideoxy-3-C-methyl-4-O-(3-methylbutanoyl)-alpha-L-ribo-hexopyranosyl]-3-(dimethylamino)-beta-D-glucopyranosyl}oxy)-15-hydroxy-4,8,12-trimethyl-9-oxo-6-(2-oxoethyl)heptadecanoic acid
OpenEye OEToolkits 3.1.0.0 (3~{R},4~{S},5~{S},6~{R},8~{R},12~{S},14~{R},15~{R})-3-acetyloxy-14-[[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4-(dimethylamino)-5-[(2~{S},4~{R},5~{S},6~{S})-4,6-dimethyl-5-(3-methylbutanoyloxy)-4-oxidanyl-oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-4,8,12-trimethyl-15-oxidanyl-9-oxidanylidene-6-(2-oxidanylideneethyl)heptadecanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)CC(=O)OC1C(C)OC(CC1(C)O)OC1C(N(C)C)C(O)C(OC1C)OC(C(C)C(CC(=O)O)OC(C)=O)C(CC=O)CC(C)C(=O)CCC(C)CC(COC1OC(C)C(O)C(OC)C1OC)C(O)CC
InChI InChI 1.06 InChI=1S/C53H93NO20/c1-16-37(57)36(26-67-52-49(66-15)48(65-14)44(62)31(7)69-52)22-28(4)17-18-38(58)29(5)23-35(19-20-55)46(30(6)39(24-40(59)60)71-34(10)56)74-51-45(63)43(54(12)13)47(32(8)70-51)73-42-25-53(11,64)50(33(9)68-42)72-41(61)21-27(2)3/h20,27-33,35-37,39,42-52,57,62-64H,16-19,21-26H2,1-15H3,(H,59,60)/t28-,29+,30-,31+,32+,33-,35-,36+,37+,39+,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52+,53+/m0/s1
InChIKey InChI 1.06 WXLGBWASBIONQW-NJIHMORWSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@@H](O)[C@@H](CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC)C[C@@H](C)CCC(=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@@H](CC(O)=O)OC(C)=O
SMILES CACTVS 3.385 CC[CH](O)[CH](CO[CH]1O[CH](C)[CH](O)[CH](OC)[CH]1OC)C[CH](C)CCC(=O)[CH](C)C[CH](CC=O)[CH](O[CH]2O[CH](C)[CH](O[CH]3C[C](C)(O)[CH](OC(=O)CC(C)C)[CH](C)O3)[CH]([CH]2O)N(C)C)[CH](C)[CH](CC(O)=O)OC(C)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@H]([C@H](C[C@@H](C)CCC(=O)[C@H](C)C[C@H](CC=O)[C@@H]([C@@H](C)[C@@H](CC(=O)O)OC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)O
SMILES OpenEye OEToolkits 3.1.0.0 CCC(C(CC(C)CCC(=O)C(C)CC(CC=O)C(C(C)C(CC(=O)O)OC(=O)C)OC1C(C(C(C(O1)C)OC2CC(C(C(O2)C)OC(=O)CC(C)C)(C)O)N(C)C)O)COC3C(C(C(C(O3)C)O)OC)OC)O
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