9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

C39H70FN3O11Si — CID 123987556

About 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide

9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (PubChem CID 123987556) has the molecular formula C39H70FN3O11Si and a molecular weight of 804.08 g/mol. Its IUPAC name is 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

Molecular Properties

• Compound Name: 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• PubChem CID: 123987556
• Molecular Formula: C39H70FN3O11Si
• Molecular Weight: 804.08 g/mol
• Exact Mass: 803.48
• IUPAC Name: 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide
• SMILES: CCC1OC(O)C(C)(F)C(=O)C(C)CC(COC2CC(N(C)CC(C)[Si](O)(CC)CC)CC(C)O2)(OC)CC(C)C(=O)C(C)C2C(C(N)=NO)C(=O)OC12C
• InChI: InChI=1S/C39H70FN3O11Si/c1-13-28-38(10)31(30(34(41)42-48)35(46)54-38)26(8)32(44)22(4)18-39(50-12,19-23(5)33(45)37(9,40)36(47)53-28)21-51-29-17-27(16-24(6)52-29)43(11)20-25(7)55(49,14-2)15-3/h22-31,36,47-49H,13-21H2,1-12H3,(H2,41,42)
• InChIKey: ZRCZHTPBTZIDJU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 199.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.08
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The IUPAC name of 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide (CID 123987556) is 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide.

What is the SMILES notation for 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The canonical SMILES for 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is CCC1OC(O)C(C)(F)C(=O)C(C)CC(COC2CC(N(C)CC(C)[Si](O)(CC)CC)CC(C)O2)(OC)CC(C)C(=O)C(C)C2C(C(N)=NO)C(=O)OC12C.

What is the InChIKey of 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

The InChIKey is ZRCZHTPBTZIDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70FN3O11Si/c1-13-28-38(10)31(30(34(41)42-48)35(46)54-38)26(8)32(44)22(4)18-39(50-12,19-23(5)33(45)37(9,40)36(47)53-28)21-51-29-17-27(16-24(6)52-29)43(11)20-25(7)55(49,14-2)15-3/h22-31,36,47-49H,13-21H2,1-12H3,(H2,41,42).

What are the key properties of 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide?

9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide has a molecular weight of 804.08 g/mol, XLogP of 4.56, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[2-[diethyl(hydroxy)silyl]propyl-methylamino]-6-methyloxan-2-yl]oxymethyl]-2-ethyl-5-fluoro-N',4-dihydroxy-9-methoxy-1,5,7,11,13-pentamethyl-6,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecane-15-carboximidamide is sourced from PubChem (CID 123987556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).