methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate

C36H39Cl2N5O3S2 — CID 155691688

About methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate

methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate (PubChem CID 155691688) has the molecular formula C36H39Cl2N5O3S2 and a molecular weight of 724.78 g/mol. Its IUPAC name is methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate
• PubChem CID: 155691688
• Molecular Formula: C36H39Cl2N5O3S2
• Molecular Weight: 724.78 g/mol
• Exact Mass: 723.19
• IUPAC Name: methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate
• SMILES: COC(=O)c1c2c3c(Cl)cc(Cl)c(c3n1C)/C=C(\C)N(C)/N=C\CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)C=CCC3
• InChI: InChI=1S/C36H39Cl2N5O3S2/c1-22-15-29-30(37)19-31(38)33-28(35(36(44)45-5)41(2)34(29)33)11-8-13-46-32-18-26(16-23-9-6-7-10-27(23)32)48-21-25-17-24(40-43(25)4)20-47-14-12-39-42(22)3/h7,10,12,15-19H,6,8-9,11,13-14,20-21H2,1-5H3/b22-15+,39-12-
• InChIKey: LGWJUGCNKSMFJZ-OMSWTFMFSA-N
• XLogP: 8.79
• TPSA: 73.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.78
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate?

The IUPAC name of methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate (CID 155691688) is methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate.

What is the SMILES notation for methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate?

The canonical SMILES for methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate is COC(=O)c1c2c3c(Cl)cc(Cl)c(c3n1C)/C=C(\C)N(C)/N=C\CSCc1cc(n(C)n1)CSc1cc3c(c(c1)OCCC2)C=CCC3.

What is the InChIKey of methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate?

The InChIKey is LGWJUGCNKSMFJZ-OMSWTFMFSA-N. The full InChI is InChI=1S/C36H39Cl2N5O3S2/c1-22-15-29-30(37)19-31(38)33-28(35(36(44)45-5)41(2)34(29)33)11-8-13-46-32-18-26(16-23-9-6-7-10-27(23)32)48-21-25-17-24(40-43(25)4)20-47-14-12-39-42(22)3/h7,10,12,15-19H,6,8-9,11,13-14,20-21H2,1-5H3/b22-15+,39-12-.

What are the key properties of methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate?

methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate has a molecular weight of 724.78 g/mol, XLogP of 8.79, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E,14E)-17,19-dichloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.7.1.14,7.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16(21),17,19,23,29(37),30(35),31-dodecaene-23-carboxylate is sourced from PubChem (CID 155691688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).