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A1AQZ

Summary
Name:(5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione
Synonyms:XC208
Formula:C18 H21 N O6
Formal charge:0
Formula weight:347.362 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione
OpenEye OEToolkits2.0.7(1~{S},2~{S},11~{a}~{S})-1-methoxy-1,4,7,10-tetramethyl-2,9-bis(oxidanyl)-5,11~{a}-dihydro-2~{H}-benzo[b][1,4]benzoxazepine-3,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(O)c(C)c2OC3C(NC(=O)c12)=C(C)C(=O)C(O)C3(C)OC
InChIInChI1.06InChI=1S/C18H21NO6/c1-7-6-10(20)8(2)14-11(7)17(23)19-12-9(3)13(21)15(22)18(4,24-5)16(12)25-14/h6,15-16,20,22H,1-5H3,(H,19,23)/t15-,16+,18+/m1/s1
InChIKeyInChI1.06RSOUMUSKPLQSCG-RYRKJORJSA-N
SMILES_CANONICALCACTVS3.385CO[C@@]1(C)[C@H](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C
SMILESCACTVS3.385CO[C]1(C)[CH](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(c2c1C(=O)NC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(c2c1C(=O)NC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O

248636

PDB entries from 2026-02-04

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