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]oxane-4-carboxamide

C37H48ClN3O7S — CID 156892442

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]oxane-4-carboxamide

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]oxane-4-carboxamide (PubChem CID 156892442) has the molecular formula C37H48ClN3O7S and a molecular weight of 714.32 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]oxane-4-carboxamide.

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]oxane-4-carboxamide
• PubChem CID: 156892442
• Molecular Formula: C37H48ClN3O7S
• Molecular Weight: 714.32 g/mol
• Exact Mass: 713.29
• 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]oxane-4-carboxamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)C2CCOCC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C37H48ClN3O7S/c1-37(2)36(43)40-49(44,39-35(42)25-15-19-46-20-16-25)30-12-14-34-32(22-30)41(23-27-10-13-31(27)33(45-3)8-6-18-48-37)17-5-4-7-26-21-29(38)11-9-28(26)24-47-34/h6,8-9,11-12,14,21-22,25,27,31,33H,4-5,7,10,13,15-20,23-24H2,1-3H3,(H,39,40,42,43,44)/b8-6-/t27-,31+,33-,49?/m0/s1
• InChIKey: MITDPQSVYJEHRZ-WVKNMYHDSA-N
• XLogP: 6.28
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.32
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
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 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]oxane-4-carboxamide?

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]oxane-4-carboxamide (CID 156892442) 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]oxane-4-carboxamide.

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]oxane-4-carboxamide?

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]oxane-4-carboxamide is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)C2CCOCC2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

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]oxane-4-carboxamide?

The InChIKey is MITDPQSVYJEHRZ-WVKNMYHDSA-N. The full InChI is InChI=1S/C37H48ClN3O7S/c1-37(2)36(43)40-49(44,39-35(42)25-15-19-46-20-16-25)30-12-14-34-32(22-30)41(23-27-10-13-31(27)33(45-3)8-6-18-48-37)17-5-4-7-26-21-29(38)11-9-28(26)24-47-34/h6,8-9,11-12,14,21-22,25,27,31,33H,4-5,7,10,13,15-20,23-24H2,1-3H3,(H,39,40,42,43,44)/b8-6-/t27-,31+,33-,49?/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]oxane-4-carboxamide?

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]oxane-4-carboxamide has a molecular weight of 714.32 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxane-4-carboxamide is sourced from PubChem (CID 156892442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).