Structural Complex
Chemical ID: TFJ
IUPAC Name: (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C1CCOC1
InChI: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
InChI Key: WYURNTSHIVDZCO-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H58 N2 O8
Molecular weight: 598.812
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 1
Rotatable Bonds: 30
Heavy Atoms: 42
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
OpenEye OEToolkits 2.0.7 [(~{E},3~{R},4~{R},5~{S},6~{R},9~{S},10~{S},12~{S})-12-(4-azanylbutanoyloxy)-1-[ethyl(methanoyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyl-tetradec-1-en-6-yl] (2~{R})-oxolane-2-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 N(C=O)([C@H]=CC(C(C(C)C(CCC(C(OC)CC(C(C)C)OC(=O)CCCN)C)OC(C1OCCC1)=O)OC)C)CC
InChI InChI 1.03 InChI=1S/C32H58N2O8/c1-9-34(21-35)18-16-24(5)31(39-8)25(6)26(42-32(37)27-12-11-19-40-27)15-14-23(4)29(38-7)20-28(22(2)3)41-30(36)13-10-17-33/h16,18,21-29,31H,9-15,17,19-20,33H2,1-8H3/b18-16+/t23-,24+,25-,26+,27+,28-,29-,31+/m0/s1
InChIKey InChI 1.03 DFAGFTKICVXUOP-RYYFKAAMSA-N
SMILES_CANONICAL CACTVS 3.385 CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1
SMILES CACTVS 3.385 CCN(C=O)C=C[CH](C)[CH](OC)[CH](C)[CH](CC[CH](C)[CH](C[CH](OC(=O)CCCN)C(C)C)OC)OC(=O)[CH]1CCCO1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCN(/C=C/[C@@H](C)[C@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H](C(C)C)OC(=O)CCCN)OC)OC(=O)[C@H]1CCCO1)OC)C=O
SMILES OpenEye OEToolkits 2.0.7 CCN(C=CC(C)C(C(C)C(CCC(C)C(CC(C(C)C)OC(=O)CCCN)OC)OC(=O)C1CCCO1)OC)C=O
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5570053
PubChem 154702627
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