N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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

C41H61FN8O11 — CID 76900580

About N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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 76900580) has the molecular formula C41H61FN8O11 and a molecular weight of 860.98 g/mol. Its IUPAC name is N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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: 76900580
• Molecular Formula: C41H61FN8O11
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.44
• IUPAC Name: N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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(-n4cnc(N)n4)nc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C41H61FN8O11/c1-11-30-41(8,55)36-23(4)32(46-25(6)51)21(2)14-29(56-18-27(19-57-36)48-58-17-26-12-13-31(44-16-26)50-20-45-39(43)47-50)34(24(5)35(53)40(7,42)38(54)60-30)61-37-33(52)28(49(9)10)15-22(3)59-37/h12-13,16,20-24,28-30,33-34,36-37,52,55H,11,14-15,17-19H2,1-10H3,(H2,43,47)/b46-32+,48-27-/t21-,22-,23+,24-,28+,29-,30-,33-,34-,36+,37+,40+,41-/m1/s1
• InChIKey: SSNYWLPQKPQDIF-XZJJADKLSA-N
• XLogP: 2.38
• TPSA: 244.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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 76900580) is N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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(-n4cnc(N)n4)nc3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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 SSNYWLPQKPQDIF-XZJJADKLSA-N. The full InChI is InChI=1S/C41H61FN8O11/c1-11-30-41(8,55)36-23(4)32(46-25(6)51)21(2)14-29(56-18-27(19-57-36)48-58-17-26-12-13-31(44-16-26)50-20-45-39(43)47-50)34(24(5)35(53)40(7,42)38(54)60-30)61-37-33(52)28(49(9)10)15-22(3)59-37/h12-13,16,20-24,28-30,33-34,36-37,52,55H,11,14-15,17-19H2,1-10H3,(H2,43,47)/b46-32+,48-27-/t21-,22-,23+,24-,28+,29-,30-,33-,34-,36+,37+,40+,41-/m1/s1.

What are the key properties of N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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 860.98 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R,6S,8R,9R,10R,13Z,16S,18R)-13-[[6-(3-amino-1,2,4-triazol-1-yl)-3-pyridinyl]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 76900580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).