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]benzamide

C38H44ClN3O6S — CID 156892448

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]benzamide

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]benzamide (PubChem CID 156892448) has the molecular formula C38H44ClN3O6S and a molecular weight of 706.31 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]benzamide.

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]benzamide
• PubChem CID: 156892448
• Molecular Formula: C38H44ClN3O6S
• Molecular Weight: 706.31 g/mol
• Exact Mass: 705.26
• 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]benzamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2ccccc2)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C38H44ClN3O6S/c1-38(2)37(44)41-49(45,40-36(43)26-10-5-4-6-11-26)31-17-19-35-33(23-31)42(24-28-15-18-32(28)34(46-3)13-9-21-48-38)20-8-7-12-27-22-30(39)16-14-29(27)25-47-35/h4-6,9-11,13-14,16-17,19,22-23,28,32,34H,7-8,12,15,18,20-21,24-25H2,1-3H3,(H,40,41,43,44,45)/b13-9-/t28-,32+,34-,49?/m0/s1
• InChIKey: YPHNLQMFFDQOTE-BSLKHSKKSA-N
• XLogP: 7.17
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.31
LogP ≤ 5	7.17
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]benzamide?

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]benzamide (CID 156892448) 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]benzamide.

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]benzamide?

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]benzamide is CO[C@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(=O)c2ccccc2)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]benzamide?

The InChIKey is YPHNLQMFFDQOTE-BSLKHSKKSA-N. The full InChI is InChI=1S/C38H44ClN3O6S/c1-38(2)37(44)41-49(45,40-36(43)26-10-5-4-6-11-26)31-17-19-35-33(23-31)42(24-28-15-18-32(28)34(46-3)13-9-21-48-38)20-8-7-12-27-22-30(39)16-14-29(27)25-47-35/h4-6,9-11,13-14,16-17,19,22-23,28,32,34H,7-8,12,15,18,20-21,24-25H2,1-3H3,(H,40,41,43,44,45)/b13-9-/t28-,32+,34-,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]benzamide?

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]benzamide has a molecular weight of 706.31 g/mol, XLogP of 7.17, 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]benzamide is sourced from PubChem (CID 156892448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).