[(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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

C34H34ClN5O7 — CID 88897707

About [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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

[(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 88897707) has the molecular formula C34H34ClN5O7 and a molecular weight of 660.13 g/mol. Its IUPAC name is [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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: [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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: 88897707
• Molecular Formula: C34H34ClN5O7
• Molecular Weight: 660.13 g/mol
• Exact Mass: 659.21
• IUPAC Name: [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C34H34ClN5O7/c1-15-9-18-10-21-23(12-36)40-22(27(39(21)4)25(18)28(42)29(15)44-5)11-20-26(24(40)13-38-34(43)19-7-6-8-37-33(19)35)32-31(45-14-46-32)16(2)30(20)47-17(3)41/h6-9,21-24,27,42H,10-11,13-14H2,1-5H3,(H,38,43)/t21-,22?,23-,24-,27+/m0/s1
• InChIKey: OZSQVWSGHXEVLH-ROOOFAAHSA-N
• XLogP: 3.92
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.13
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
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 [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 88897707) is [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 OZSQVWSGHXEVLH-ROOOFAAHSA-N. The full InChI is InChI=1S/C34H34ClN5O7/c1-15-9-18-10-21-23(12-36)40-22(27(39(21)4)25(18)28(42)29(15)44-5)11-20-26(24(40)13-38-34(43)19-7-6-8-37-33(19)35)32-31(45-14-46-32)16(2)30(20)47-17(3)41/h6-9,21-24,27,42H,10-11,13-14H2,1-5H3,(H,38,43)/t21-,22?,23-,24-,27+/m0/s1.

What are the key properties of [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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?

[(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 660.13 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)amino]methyl]-15-cyano-22-hydroxy-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 88897707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).