[(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C33H35ClN4O8 — CID 58912472

About [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 58912472) has the molecular formula C33H35ClN4O8 and a molecular weight of 651.12 g/mol. Its IUPAC name is [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

• Compound Name: [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• PubChem CID: 58912472
• Molecular Formula: C33H35ClN4O8
• Molecular Weight: 651.12 g/mol
• Exact Mass: 650.21
• IUPAC Name: [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)c4cccnc4Cl)N3[C@@H](O)[C@@H](C2)N1C)OCO5
• InChI: InChI=1S/C33H35ClN4O8/c1-14-9-17-10-21-33(42)38-20(25(37(21)4)23(17)26(40)27(14)43-5)11-19-24(22(38)12-36-32(41)18-7-6-8-35-31(18)34)30-29(44-13-45-30)15(2)28(19)46-16(3)39/h6-9,20-22,25,33,40,42H,10-13H2,1-5H3,(H,36,41)/t20?,21-,22+,25+,33+/m1/s1
• InChIKey: BCZLMHGHNGZCDU-WVGKIVMASA-N
• XLogP: 3.35
• TPSA: 142.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The IUPAC name of [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 58912472) is [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

What is the SMILES notation for [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The canonical SMILES for [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)c4cccnc4Cl)N3[C@@H](O)[C@@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

The InChIKey is BCZLMHGHNGZCDU-WVGKIVMASA-N. The full InChI is InChI=1S/C33H35ClN4O8/c1-14-9-17-10-21-33(42)38-20(25(37(21)4)23(17)26(40)27(14)43-5)11-19-24(22(38)12-36-32(41)18-7-6-8-35-31(18)34)30-29(44-13-45-30)15(2)28(19)46-16(3)39/h6-9,20-22,25,33,40,42H,10-13H2,1-5H3,(H,36,41)/t20?,21-,22+,25+,33+/m1/s1.

What are the key properties of [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?

[(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 651.12 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15S,16R)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 58912472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).