N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide

C34H44ClN3O6S — CID 156892464

About N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide

N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide (PubChem CID 156892464) has the molecular formula C34H44ClN3O6S and a molecular weight of 658.26 g/mol. Its IUPAC name is N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide.

Molecular Properties

• Compound Name: N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide
• PubChem CID: 156892464
• Molecular Formula: C34H44ClN3O6S
• Molecular Weight: 658.26 g/mol
• Exact Mass: 657.26
• IUPAC Name: N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide
• SMILES: CCC(=O)NS1(=O)=NC(=O)C(C)(C)OC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32
• InChI: InChI=1S/C34H44ClN3O6S/c1-5-32(39)36-45(41)27-14-16-31-29(20-27)38(17-7-6-9-23-19-26(35)13-11-25(23)22-43-31)21-24-12-15-28(24)30(42-4)10-8-18-44-34(2,3)33(40)37-45/h8,10-11,13-14,16,19-20,24,28,30H,5-7,9,12,15,17-18,21-22H2,1-4H3,(H,36,37,39,40,41)/b10-8-/t24-,28+,30-,45?/m0/s1
• InChIKey: XWIINLQXPHUNCZ-ZZECFZLPSA-N
• XLogP: 6.26
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.26
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide (CID 156892464) is N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide.

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

The canonical SMILES for N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide is CCC(=O)NS1(=O)=NC(=O)C(C)(C)OC/C=C\[C@H](OC)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc1cc32.

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

The InChIKey is XWIINLQXPHUNCZ-ZZECFZLPSA-N. The full InChI is InChI=1S/C34H44ClN3O6S/c1-5-32(39)36-45(41)27-14-16-31-29(20-27)38(17-7-6-9-23-19-26(35)13-11-25(23)22-43-31)21-24-12-15-28(24)30(42-4)10-8-18-44-34(2,3)33(40)37-45/h8,10-11,13-14,16,19-20,24,28,30H,5-7,9,12,15,17-18,21-22H2,1-4H3,(H,36,37,39,40,41)/b10-8-/t24-,28+,30-,45?/m0/s1.

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

N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide has a molecular weight of 658.26 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(19R,22R,23S,24E)-10-chloro-23-methoxy-28,28-dimethyl-29,31-dioxo-5,27-dioxa-31λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10,24,30-octaen-31-yl]propanamide is sourced from PubChem (CID 156892464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).