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1WO

Summary
Name:(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
Synonyms:taxodione
Formula:C20 H26 O3
Formal charge:0
Formula weight:314.419 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
OpenEye OEToolkits1.9.2(4bS,8aS)-4b,8,8-trimethyl-4-oxidanyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthrene-3,9-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C
InChIInChI1.03InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
InChIKeyInChI1.03FNNZMRSRVYUVQT-AZUAARDMSA-N
SMILES_CANONICALCACTVS3.385CC(C)C1=CC2=CC(=O)[C@H]3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O
SMILESCACTVS3.385CC(C)C1=CC2=CC(=O)[CH]3C(C)(C)CCC[C]3(C)C2=C(O)C1=O
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)C1=CC2=CC(=O)[C@@H]3[C@@](C2=C(C1=O)O)(CCCC3(C)C)C
SMILESOpenEye OEToolkits1.9.2CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)C

223532

PDB entries from 2024-08-07

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