methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate

C43H42ClN5O4S2 — CID 164761863

About methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate

methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate (PubChem CID 164761863) has the molecular formula C43H42ClN5O4S2 and a molecular weight of 792.43 g/mol. Its IUPAC name is methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate
• PubChem CID: 164761863
• Molecular Formula: C43H42ClN5O4S2
• Molecular Weight: 792.43 g/mol
• Exact Mass: 791.24
• IUPAC Name: methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate
• SMILES: COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(Cc3ccc(OC)cc3)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C43H42ClN5O4S2/c1-26-39-37(46-48(26)3)25-54-23-29-20-30(49(45-29)22-27-12-14-31(51-4)15-13-27)24-55-32-19-28-9-6-7-10-33(28)38(21-32)53-18-8-11-34-35-16-17-36(44)40(39)41(35)47(2)42(34)43(50)52-5/h6-7,9-10,12-17,19-21H,8,11,18,22-25H2,1-5H3
• InChIKey: IFDQWXOHRVDTJT-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 85.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.43
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate (CID 164761863) is methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(Cc3ccc(OC)cc3)n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate?

The InChIKey is IFDQWXOHRVDTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClN5O4S2/c1-26-39-37(46-48(26)3)25-54-23-29-20-30(49(45-29)22-27-12-14-31(51-4)15-13-27)24-55-32-19-28-9-6-7-10-33(28)38(21-32)53-18-8-11-34-35-16-17-36(44)40(39)41(35)47(2)42(34)43(50)52-5/h6-7,9-10,12-17,19-21H,8,11,18,22-25H2,1-5H3.

What are the key properties of methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate?

methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate has a molecular weight of 792.43 g/mol, XLogP of 9.78, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5-[(4-methoxyphenyl)methyl]-13,14,22-trimethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylate is sourced from PubChem (CID 164761863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).