N-[(19R,22R,23R,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]acetamide

C33H42ClN3O6S — CID 156892428

About N-[(19R,22R,23R,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]acetamide

N-[(19R,22R,23R,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]acetamide (PubChem CID 156892428) has the molecular formula C33H42ClN3O6S and a molecular weight of 644.23 g/mol. Its IUPAC name is N-[(19R,22R,23R,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]acetamide.

Molecular Properties

• Compound Name: N-[(19R,22R,23R,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]acetamide
• PubChem CID: 156892428
• Molecular Formula: C33H42ClN3O6S
• Molecular Weight: 644.23 g/mol
• Exact Mass: 643.25
• IUPAC Name: N-[(19R,22R,23R,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]acetamide
• SMILES: CO[C@@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(C)=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C33H42ClN3O6S/c1-22(38)35-44(40)27-13-15-31-29(19-27)37(16-6-5-8-23-18-26(34)12-10-25(23)21-42-31)20-24-11-14-28(24)30(41-4)9-7-17-43-33(2,3)32(39)36-44/h7,9-10,12-13,15,18-19,24,28,30H,5-6,8,11,14,16-17,20-21H2,1-4H3,(H,35,36,38,39,40)/b9-7-/t24-,28+,30+,44?/m0/s1
• InChIKey: UPTMVWTWNDVJPM-XPHVAEGDSA-N
• XLogP: 5.87
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.23
LogP ≤ 5	5.87
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,23R,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]acetamide?

The IUPAC name of N-[(19R,22R,23R,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]acetamide (CID 156892428) is N-[(19R,22R,23R,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]acetamide.

What is the SMILES notation for N-[(19R,22R,23R,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]acetamide?

The canonical SMILES for N-[(19R,22R,23R,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]acetamide is CO[C@@H]1/C=C\COC(C)(C)C(=O)N=S(=O)(NC(C)=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of N-[(19R,22R,23R,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]acetamide?

The InChIKey is UPTMVWTWNDVJPM-XPHVAEGDSA-N. The full InChI is InChI=1S/C33H42ClN3O6S/c1-22(38)35-44(40)27-13-15-31-29(19-27)37(16-6-5-8-23-18-26(34)12-10-25(23)21-42-31)20-24-11-14-28(24)30(41-4)9-7-17-43-33(2,3)32(39)36-44/h7,9-10,12-13,15,18-19,24,28,30H,5-6,8,11,14,16-17,20-21H2,1-4H3,(H,35,36,38,39,40)/b9-7-/t24-,28+,30+,44?/m0/s1.

What are the key properties of N-[(19R,22R,23R,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]acetamide?

N-[(19R,22R,23R,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]acetamide has a molecular weight of 644.23 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(19R,22R,23R,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]acetamide is sourced from PubChem (CID 156892428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).