(1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C34H47FN4O7 — CID 71206764

About (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 71206764) has the molecular formula C34H47FN4O7 and a molecular weight of 642.77 g/mol. Its IUPAC name is (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 71206764
• Molecular Formula: C34H47FN4O7
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.34
• IUPAC Name: (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)CC[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
• InChI: InChI=1S/C34H47FN4O7/c1-8-27-34(6)29(23(3)28(41)22(2)18-32(4,44-7)14-13-26(40)33(5,35)30(42)45-27)39(31(43)46-34)17-10-9-16-38-20-25(37-21-38)24-12-11-15-36-19-24/h11-12,15,19-23,27,29H,8-10,13-14,16-18H2,1-7H3/t22-,23+,27-,29-,32+,33+,34-/m1/s1
• InChIKey: OIYWNACYGOXVFQ-VNEFVGGASA-N
• XLogP: 5.35
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 71206764) is (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)CC[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is OIYWNACYGOXVFQ-VNEFVGGASA-N. The full InChI is InChI=1S/C34H47FN4O7/c1-8-27-34(6)29(23(3)28(41)22(2)18-32(4,44-7)14-13-26(40)33(5,35)30(42)45-27)39(31(43)46-34)17-10-9-16-38-20-25(37-21-38)24-12-11-15-36-19-24/h11-12,15,19-23,27,29H,8-10,13-14,16-18H2,1-7H3/t22-,23+,27-,29-,32+,33+,34-/m1/s1.

What are the key properties of (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 642.77 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,9S,11R,13R,14R)-2-ethyl-5-fluoro-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 71206764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).