A1CMI

17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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 Count80
Chiral Atom Count0
Bond Count86
Aromatic Bond Count31
2D diagram of A1CMI
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Chemical Component Summary

Name17-chloranyl-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-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
FormulaC35 H34 Cl N5 O3 S2
Molecular Weight672.259
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2ccccc21)SCc1cc(CSCc2nn(C)c(C)c32)nn1C
SMILESCACTVS3.385Cn1nc2CSCc3cc(CSc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccccc7c4)n(C)n3
SMILESOpenEye OEToolkits3.1.0.0Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CSc6cc7ccccc7c(c6)OCCCn3c1C(=O)O)C)C)Cl
Canonical SMILESCACTVS3.385 Cn1nc2CSCc3cc(CSc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccccc7c4)n(C)n3
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CSc6cc7ccccc7c(c6)OCCCn3c1C(=O)O)C)C)Cl
InChIInChI1.06 InChI=1S/C35H34ClN5O3S2/c1-20-31-29-11-10-27(36)33(31)32-21(2)39(3)38-28(32)19-45-17-23-15-24(40(4)37-23)18-46-25-14-22-8-5-6-9-26(22)30(16-25)44-13-7-12-41(29)34(20)35(42)43/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,42,43)
InChIKeyInChI1.06 CMYNVLPHUUEESY-UHFFFAOYSA-N