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SummaryGeometryRelated PDB entries

KRC

Summary
Name:(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Formula:C30 H27 N O7
Formal charge:0
Formula weight:513.538 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
OpenEye OEToolkits1.7.2(9aS)-8-ethanoyl-N-[(2-ethylnaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChIInChI1.03InChI=1S/C30H27NO7/c1-5-16-10-11-17-8-6-7-9-18(17)19(16)14-31-29(36)25-22(37-4)12-21(34)26-27(25)38-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1
InChIKeyInChI1.03CCHJJXMWNNECOU-SSEXGKCCSA-N
SMILES_CANONICALCACTVS3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C@@]45C)O
SMILESCACTVS3.370CCc1ccc2ccccc2c1CNC(=O)c3c(OC)cc(O)c4c3OC5=CC(=C(C(C)=O)C(=O)[C]45C)O
SMILES_CANONICALOpenEye OEToolkits1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC
SMILESOpenEye OEToolkits1.7.2CCc1ccc2ccccc2c1CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC

222415

PDB entries from 2024-07-10

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