Structural Complex
Chemical ID: A1CWS
IUPAC Name: N-[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-N-methylacetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)N(CC2CC2)CC[C@@]341
InChI: InChI=1S/C20H25NO/c1-3-14-11-16-15-4-2-6-18-20(15,19(14)17(5-1)22-18)9-10-21(16)12-13-7-8-13/h1,3,5,13,15-16,18H,2,4,6-12H2/t15-,16+,18-,20+/m0/s1
InChI Key: HEABTIXCLCFUJR-WBQJQJEBSA-N
Physiochemical Descriptor:
Formula: C23 H30 N2 O4
Molecular weight: 398.495
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[17-(cyclopropylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6beta-yl]-N-methylacetamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-~{N}-methyl-ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(=O)N(C)C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45
InChI InChI 1.06 InChI=1S/C23H30N2O4/c1-13(26)24(2)16-7-8-23(28)18-11-15-5-6-17(27)20-19(15)22(23,21(16)29-20)9-10-25(18)12-14-3-4-14/h5-6,14,16,18,21,27-28H,3-4,7-12H2,1-2H3/t16-,18-,21+,22+,23-/m1/s1
InChIKey InChI 1.06 IOIYGOIXQIAFSR-CIGBUEHFSA-N
SMILES_CANONICAL CACTVS 3.385 CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45)C(C)=O
SMILES CACTVS 3.385 CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(C)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(=O)N(C)[C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O
SMILES OpenEye OEToolkits 3.1.0.0 CC(=O)N(C)C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O
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