N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide

C31H38N4O6 — CID 89194173

About N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide

N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide (PubChem CID 89194173) has the molecular formula C31H38N4O6 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide
• PubChem CID: 89194173
• Molecular Formula: C31H38N4O6
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(C)c(C)c5c(c4[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C31H38N4O6/c1-15-8-19-9-21-23(11-32)35-22(27(34(21)5)25(19)30(28(15)38-7)39-13-37-6)10-20-16(2)17(3)29-31(41-14-40-29)26(20)24(35)12-33-18(4)36/h8,21-24,27H,9-10,12-14H2,1-7H3,(H,33,36)/t21-,22?,23-,24-,27-/m0/s1
• InChIKey: KIVKPANJNYQYRD-IDCDRUAQSA-N
• XLogP: 3.24
• TPSA: 105.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide?

The IUPAC name of N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide (CID 89194173) is N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide.

What is the SMILES notation for N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide?

The canonical SMILES for N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide is COCOc1c(OC)c(C)cc2c1[C@@H]1C3Cc4c(C)c(C)c5c(c4[C@H](CNC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide?

The InChIKey is KIVKPANJNYQYRD-IDCDRUAQSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-15-8-19-9-21-23(11-32)35-22(27(34(21)5)25(19)30(28(15)38-7)39-13-37-6)10-20-16(2)17(3)29-31(41-14-40-29)26(20)24(35)12-33-18(4)36/h8,21-24,27H,9-10,12-14H2,1-7H3,(H,33,36)/t21-,22?,23-,24-,27-/m0/s1.

What are the key properties of N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide?

N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide has a molecular weight of 562.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,13R,15R,16S)-15-cyano-21-methoxy-22-(methoxymethoxy)-5,6,20,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide is sourced from PubChem (CID 89194173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).