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SummaryGeometryRelated PDB entries

21L

Summary
Name:methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
Formula:C32 H29 N O9
Formal charge:0
Formula weight:571.574 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl 3-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}propanoate
OpenEye OEToolkits1.7.6methyl 3-[4-[[[(9aS)-8-ethanoyl-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-yl]carbonylamino]methyl]naphthalen-2-yl]propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)CCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChIInChI1.03InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1
InChIKeyInChI1.03BLDDPMYSIQFXOT-JGCGQSQUSA-N
SMILES_CANONICALCACTVS3.370COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
SMILESCACTVS3.370COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=O)C1=C(C=C2[C@@](C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O
SMILESOpenEye OEToolkits1.7.6CC(=O)C1=C(C=C2C(C1=O)(c3c(cc(c(c3O2)C(=O)NCc4cc(cc5c4cccc5)CCC(=O)OC)OC)O)C)O

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PDB entries from 2024-07-10

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