A1CMH

17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

Created:2025-08-06
Last modified:  2025-10-08

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count0
Bond Count88
Aromatic Bond Count31
2D diagram of A1CMH
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Chemical Component Summary

Name17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
Systematic Name (OpenEye OEToolkits)17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid
FormulaC36 H35 Cl F N5 O3 S
Molecular Weight672.211
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2cc(F)ccc21)CCc1cc(CSCc2nn(C)c(C)c32)nn1C
SMILESCACTVS3.385Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
SMILESOpenEye OEToolkits3.1.0.0Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)C)C)Cl
Canonical SMILESCACTVS3.385 Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)C)C)Cl
InChIInChI1.06 InChI=1S/C36H35ClFN5O3S/c1-20-32-30-11-10-28(37)34(32)33-21(2)41(3)40-29(33)19-47-18-25-17-26(42(4)39-25)8-6-22-14-23-16-24(38)7-9-27(23)31(15-22)46-13-5-12-43(30)35(20)36(44)45/h7,9-11,14-17H,5-6,8,12-13,18-19H2,1-4H3,(H,44,45)
InChIKeyInChI1.06 UFDPXRGNCBNUQX-UHFFFAOYSA-N