(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C30H40F2N2O8 — CID 88535117

About (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 88535117) has the molecular formula C30H40F2N2O8 and a molecular weight of 594.65 g/mol. Its IUPAC name is (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 88535117
• Molecular Formula: C30H40F2N2O8
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.28
• IUPAC Name: (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OCc3ccccc3)C(=O)O[C@@]2(C)[C@H](F)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1
• InChI: InChI=1S/C30H40F2N2O8/c1-16-13-28(4,39-7)14-17(2)23(36)29(5,32)27(38)41-26(31)30(6)21(18(3)22(16)35)20(25(37)42-30)24(33)34-40-15-19-11-9-8-10-12-19/h8-12,16-18,20-21,26H,13-15H2,1-7H3,(H2,33,34)/t16-,17-,18-,20-,21+,26-,28-,29+,30-/m1/s1
• InChIKey: ZBVWRRPOTZWSFO-KYWMQJDKSA-N
• XLogP: 3.84
• TPSA: 143.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 88535117) is (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](/C(N)=N/OCc3ccccc3)C(=O)O[C@@]2(C)[C@H](F)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1.

What is the InChIKey of (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is ZBVWRRPOTZWSFO-KYWMQJDKSA-N. The full InChI is InChI=1S/C30H40F2N2O8/c1-16-13-28(4,39-7)14-17(2)23(36)29(5,32)27(38)41-26(31)30(6)21(18(3)22(16)35)20(25(37)42-30)24(33)34-40-15-19-11-9-8-10-12-19/h8-12,16-18,20-21,26H,13-15H2,1-7H3,(H2,33,34)/t16-,17-,18-,20-,21+,26-,28-,29+,30-/m1/s1.

What are the key properties of (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

(1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 594.65 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,7R,9R,11R,13R,14S,15R)-2,5-difluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-N'-phenylmethoxy-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 88535117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).