[(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate

C33H43ClN4O6S — CID 146595757

About [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate

[(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate (PubChem CID 146595757) has the molecular formula C33H43ClN4O6S and a molecular weight of 659.25 g/mol. Its IUPAC name is [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate
• PubChem CID: 146595757
• Molecular Formula: C33H43ClN4O6S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.26
• IUPAC Name: [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@H]1/C=C\CNC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C33H43ClN4O6S/c1-33(2)31(39)36-45(41,42)26-13-15-30-28(19-26)38(17-6-5-8-22-18-25(34)12-10-24(22)21-43-30)20-23-11-14-27(23)29(9-7-16-35-33)44-32(40)37(3)4/h7,9-10,12-13,15,18-19,23,27,29,35H,5-6,8,11,14,16-17,20-21H2,1-4H3,(H,36,39)/b9-7-/t23-,27+,29-/m0/s1
• InChIKey: NURQZHICBCNVPE-UJRQIQLYSA-N
• XLogP: 4.90
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate?

The IUPAC name of [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate (CID 146595757) is [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@H]1/C=C\CNC(C)(C)C(=O)NS(=O)(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate?

The InChIKey is NURQZHICBCNVPE-UJRQIQLYSA-N. The full InChI is InChI=1S/C33H43ClN4O6S/c1-33(2)31(39)36-45(41,42)26-13-15-30-28(19-26)38(17-6-5-8-22-18-25(34)12-10-24(22)21-43-30)20-23-11-14-27(23)29(9-7-16-35-33)44-32(40)37(3)4/h7,9-10,12-13,15,18-19,23,27,29,35H,5-6,8,11,14,16-17,20-21H2,1-4H3,(H,36,39)/b9-7-/t23-,27+,29-/m0/s1.

What are the key properties of [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate?

[(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate has a molecular weight of 659.25 g/mol, XLogP of 4.90, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(19R,22R,23S,24E)-10-chloro-28,28-dimethyl-29,31,31-trioxo-5-oxa-31λ6-thia-17,27,30-triazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24-heptaen-23-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146595757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).