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A1CLJ

Summary
Name:17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6-one
Formula:C20 H23 N O4
Formal charge:0
Formula weight:341.401 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.5217-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6-one
OpenEye OEToolkits3.1.0.0(4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c54
InChIInChI1.06InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
InChIKeyInChI1.06DQCKKXVULJGBQN-XFWGSAIBSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC6CC6
SMILESCACTVS3.385Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c24)C(=O)CC[C]35O)CC6CC6
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CCN4CC6CC6)[C@@H](O2)C(=O)CC5)O)O
SMILESOpenEye OEToolkits3.1.0.0c1cc(c2c3c1CC4C5(C3(CCN4CC6CC6)C(O2)C(=O)CC5)O)O

250059

PDB entries from 2026-03-04

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