N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C43H62F2N6O11 — CID 76903417

About N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 76903417) has the molecular formula C43H62F2N6O11 and a molecular weight of 877.00 g/mol. Its IUPAC name is N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 76903417
• Molecular Formula: C43H62F2N6O11
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.44
• IUPAC Name: N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@H](OC/C(=N\OCc3ccc(-n4ccc(N)n4)cc3F)CO2)[C@]1(C)O
• InChI: InChI=1S/C43H62F2N6O11/c1-11-33-43(8,56)39-24(4)35(47-26(6)52)22(2)16-32(57-20-28(21-58-39)49-59-19-27-12-13-29(18-30(27)44)51-15-14-34(46)48-51)37(25(5)38(54)42(7,45)41(55)61-33)62-40-36(53)31(50(9)10)17-23(3)60-40/h12-15,18,22-25,31-33,36-37,39-40,53,56H,11,16-17,19-21H2,1-10H3,(H2,46,48)/b47-35+,49-28-/t22-,23-,24+,25-,31+,32-,33-,36-,37-,39+,40+,42+,43-/m1/s1
• InChIKey: HIYMTSXGUPQKBO-IASUUUELSA-N
• XLogP: 3.73
• TPSA: 218.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 76903417) is N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](C)/C(=N\C(C)=O)[C@H](C)[C@H](OC/C(=N\OCc3ccc(-n4ccc(N)n4)cc3F)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is HIYMTSXGUPQKBO-IASUUUELSA-N. The full InChI is InChI=1S/C43H62F2N6O11/c1-11-33-43(8,56)39-24(4)35(47-26(6)52)22(2)16-32(57-20-28(21-58-39)49-59-19-27-12-13-29(18-30(27)44)51-15-14-34(46)48-51)37(25(5)38(54)42(7,45)41(55)61-33)62-40-36(53)31(50(9)10)17-23(3)60-40/h12-15,18,22-25,31-33,36-37,39-40,53,56H,11,16-17,19-21H2,1-10H3,(H2,46,48)/b47-35+,49-28-/t22-,23-,24+,25-,31+,32-,33-,36-,37-,39+,40+,42+,43-/m1/s1.

What are the key properties of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 877.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[4-(3-aminopyrazol-1-yl)-2-fluorophenyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 76903417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).