N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide

C35H48ClN3O6S — CID 166799710

About N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide

N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide (PubChem CID 166799710) has the molecular formula C35H48ClN3O6S and a molecular weight of 674.30 g/mol. Its IUPAC name is N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide
• PubChem CID: 166799710
• Molecular Formula: C35H48ClN3O6S
• Molecular Weight: 674.30 g/mol
• Exact Mass: 673.30
• IUPAC Name: N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide
• SMILES: CO[C@H]1/C=C\COC(C)(C)C(O)N=S(=O)(NC(=O)C(C)C)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C35H48ClN3O6S/c1-23(2)33(40)37-46(42)28-14-16-32-30(20-28)39(17-7-6-9-24-19-27(36)13-11-26(24)22-44-32)21-25-12-15-29(25)31(43-5)10-8-18-45-35(3,4)34(41)38-46/h8,10-11,13-14,16,19-20,23,25,29,31,34,41H,6-7,9,12,15,17-18,21-22H2,1-5H3,(H,37,38,40,42)/b10-8-/t25-,29+,31-,34?,46?/m0/s1
• InChIKey: FCUPWCVVGPKEIR-XKTMUDFQSA-N
• XLogP: 6.30
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.30
LogP ≤ 5	6.30
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 N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide?

The IUPAC name of N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide (CID 166799710) is N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide.

What is the SMILES notation for N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide?

The canonical SMILES for N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide is CO[C@H]1/C=C\COC(C)(C)C(O)N=S(=O)(NC(=O)C(C)C)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-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide?

The InChIKey is FCUPWCVVGPKEIR-XKTMUDFQSA-N. The full InChI is InChI=1S/C35H48ClN3O6S/c1-23(2)33(40)37-46(42)28-14-16-32-30(20-28)39(17-7-6-9-24-19-27(36)13-11-26(24)22-44-32)21-25-12-15-29(25)31(43-5)10-8-18-45-35(3,4)34(41)38-46/h8,10-11,13-14,16,19-20,23,25,29,31,34,41H,6-7,9,12,15,17-18,21-22H2,1-5H3,(H,37,38,40,42)/b10-8-/t25-,29+,31-,34?,46?/m0/s1.

What are the key properties of N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide?

N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide has a molecular weight of 674.30 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(19R,22R,23S,24E)-10-chloro-29-hydroxy-23-methoxy-28,28-dimethyl-31-oxo-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]-2-methylpropanamide is sourced from PubChem (CID 166799710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).