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5K9

Summary
Name:(9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
Formula:C21 H32 O2
Formal charge:0
Formula weight:316.478 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(9~{R})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyInChI1.03XKRHRBJLCLXSGE-PVAVHDDUSA-N
SMILES_CANONICALCACTVS3.385CCCCCc1cc(O)c2[C@H]3C[C@H](C)CC[C@@H]3C(C)(C)Oc2c1
SMILESCACTVS3.385CCCCCc1cc(O)c2[CH]3C[CH](C)CC[CH]3C(C)(C)Oc2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCc1cc(c2c(c1)OC(C3C2C[C@@H](CC3)C)(C)C)O
SMILESOpenEye OEToolkits2.0.7CCCCCc1cc(c2c(c1)OC(C3C2CC(CC3)C)(C)C)O

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PDB entries from 2024-07-17

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