(1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H64N4O8Si — CID 173239208

About (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 173239208) has the molecular formula C41H64N4O8Si and a molecular weight of 769.07 g/mol. Its IUPAC name is (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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: (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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: 173239208
• Molecular Formula: C41H64N4O8Si
• Molecular Weight: 769.07 g/mol
• Exact Mass: 768.45
• IUPAC Name: (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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@H](C)C(=O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C41H64N4O8Si/c1-13-33-41(25-51-54(11,12)39(6,7)8)36(29(4)34(46)27(2)21-40(9,50-10)22-28(3)35(47)30(5)37(48)52-33)45(38(49)53-41)20-15-14-19-44-24-32(43-26-44)31-17-16-18-42-23-31/h16-18,23-24,26-30,33,36H,13-15,19-22,25H2,1-12H3/t27-,28-,29+,30-,33-,36?,40+,41-/m1/s1
• InChIKey: YBNXJEDGPMLMGF-LPURZFJPSA-N
• XLogP: 7.51
• TPSA: 139.15 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.07
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 173239208) is (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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@H](C)C(=O)[C@H](C)C[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 YBNXJEDGPMLMGF-LPURZFJPSA-N. The full InChI is InChI=1S/C41H64N4O8Si/c1-13-33-41(25-51-54(11,12)39(6,7)8)36(29(4)34(46)27(2)21-40(9,50-10)22-28(3)35(47)30(5)37(48)52-33)45(38(49)53-41)20-15-14-19-44-24-32(43-26-44)31-17-16-18-42-23-31/h16-18,23-24,26-30,33,36H,13-15,19-22,25H2,1-12H3/t27-,28-,29+,30-,33-,36?,40+,41-/m1/s1.

What are the key properties of (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 769.07 g/mol, XLogP of 7.51, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,7R,9S,11R,13R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-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 173239208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).