Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

9FR

Summary
Name:(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione
Synonyms:Preandiloid B
Formula:C25 H32 O5
Formal charge:0
Formula weight:412.519 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(6aS,8aR,12aS,12bR,13aR)-5,6a,9,9,12a,13a-hexamethyl-7,8,8a,9,11,12,12a,12b,13,13a-decahydro-3H-benzo[a]furo[3,4-j]xanthene-3,4,10(1H,6aH)-trione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C5(CCC4(C3C(OC=2C(C1=C(C(=O)OC1)C(C=2C)=O)(C)C3)(C)CCC4C5(C)C)C)=O
InChIInChI1.03InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16+,23-,24+,25-/m0/s1
InChIKeyInChI1.03CALHDWXNCZWYDF-MZTDULQMSA-N
SMILES_CANONICALCACTVS3.385CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3C[C@]2(C)C5=C(C(=O)OC5)C1=O
SMILESCACTVS3.385CC1=C2O[C]3(C)CC[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C[C]2(C)C5=C(C(=O)OC5)C1=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CC1=C2[C@](C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C
SMILESOpenEye OEToolkits2.0.6CC1=C2C(CC3C4(CCC(=O)C(C4CCC3(O2)C)(C)C)C)(C5=C(C1=O)C(=O)OC5)C

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon