methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate

C34H38ClN5O3S2 — CID 155257724

About methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate

methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate (PubChem CID 155257724) has the molecular formula C34H38ClN5O3S2 and a molecular weight of 664.30 g/mol. Its IUPAC name is methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate
• PubChem CID: 155257724
• Molecular Formula: C34H38ClN5O3S2
• Molecular Weight: 664.30 g/mol
• Exact Mass: 663.21
• IUPAC Name: methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate
• SMILES: COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(C)c(C)c(c1)OCCC2
• InChI: InChI=1S/C34H38ClN5O3S2/c1-19-13-24-15-29(20(19)2)43-12-8-9-25-26-10-11-27(35)31(32(26)38(4)33(25)34(41)42-7)30-21(3)39(5)37-28(30)18-44-16-22-14-23(17-45-24)40(6)36-22/h10-11,13-15H,8-9,12,16-18H2,1-7H3
• InChIKey: JFLRLNVUUJLQRI-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 76.10 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.30
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate (CID 155257724) is methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate is COC(=O)c1c2c3ccc(Cl)c(c3n1C)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(C)c(C)c(c1)OCCC2.

What is the InChIKey of methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate?

The InChIKey is JFLRLNVUUJLQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O3S2/c1-19-13-24-15-29(20(19)2)43-12-8-9-25-26-10-11-27(35)31(32(26)38(4)33(25)34(41)42-7)30-21(3)39(5)37-28(30)18-44-16-22-14-23(17-45-24)40(6)36-22/h10-11,13-15H,8-9,12,16-18H2,1-7H3.

What are the key properties of methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate?

methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate has a molecular weight of 664.30 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-5,13,14,22,30,31-hexamethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentazahexacyclo[27.3.1.14,7.011,15.016,21.020,24]tetratriaconta-1(33),4(34),6,11,14,16,18,20,23,29,31-undecaene-23-carboxylate is sourced from PubChem (CID 155257724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).