(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid

C37H50N2O6 — CID 67609870

About (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid

(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid (PubChem CID 67609870) has the molecular formula C37H50N2O6 and a molecular weight of 618.82 g/mol. Its IUPAC name is (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid.

Molecular Properties

• Compound Name: (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid
• PubChem CID: 67609870
• Molecular Formula: C37H50N2O6
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.37
• IUPAC Name: (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid
• SMILES: COCOC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCCCC(=O)O)CC[C@H]4C34C=CC2(C1)n1c(=O)c2ccccc2c(=O)n14
• InChI: InChI=1S/C37H50N2O6/c1-24(10-6-5-7-13-31(40)41)28-14-15-29-34(28,2)18-17-30-35(3)19-16-25(45-23-44-4)22-36(35)20-21-37(29,30)39-33(43)27-12-9-8-11-26(27)32(42)38(36)39/h8-9,11-12,20-21,24-25,28-30H,5-7,10,13-19,22-23H2,1-4H3,(H,40,41)/t24-,25?,28-,29-,30-,34-,35-,36?,37?/m1/s1
• InChIKey: AIKAMNDSJUMKBD-NKNKFKMUSA-N
• XLogP: 6.43
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid?

The IUPAC name of (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid (CID 67609870) is (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid.

What is the SMILES notation for (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid?

The canonical SMILES for (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid is COCOC1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCCCC(=O)O)CC[C@H]4C34C=CC2(C1)n1c(=O)c2ccccc2c(=O)n14.

What is the InChIKey of (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid?

The InChIKey is AIKAMNDSJUMKBD-NKNKFKMUSA-N. The full InChI is InChI=1S/C37H50N2O6/c1-24(10-6-5-7-13-31(40)41)28-14-15-29-34(28,2)18-17-30-35(3)19-16-25(45-23-44-4)22-36(35)20-21-37(29,30)39-33(43)27-12-9-8-11-26(27)32(42)38(36)39/h8-9,11-12,20-21,24-25,28-30H,5-7,10,13-19,22-23H2,1-4H3,(H,40,41)/t24-,25?,28-,29-,30-,34-,35-,36?,37?/m1/s1.

What are the key properties of (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid?

(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid has a molecular weight of 618.82 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid is sourced from PubChem (CID 67609870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).