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FRR

Summary
Name:(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE
Formula:C19 H22 O7
Formal charge:0
Formula weight:362.374 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
OpenEye OEToolkits1.5.0(4R,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
SMILES_CANONICALCACTVS3.341COc1cc(O)c2C(=O)O[C@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2c1
SMILESCACTVS3.341COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1CC=CC(=O)[C@H]([C@H](C\C=C\c2cc(cc(c2C(=O)O1)O)OC)O)O
SMILESOpenEye OEToolkits1.5.0CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O
InChIInChI1.03InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15+,18-/m1/s1
InChIKeyInChI1.03NEQZWEXWOFPKOT-QHSZRYGNSA-N

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PDB entries from 2024-07-10

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