N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide

C44H65FN6O11S — CID 90956949

About N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide

N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide (PubChem CID 90956949) has the molecular formula C44H65FN6O11S and a molecular weight of 905.10 g/mol. Its IUPAC name is N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide
• PubChem CID: 90956949
• Molecular Formula: C44H65FN6O11S
• Molecular Weight: 905.10 g/mol
• Exact Mass: 904.44
• IUPAC Name: N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide
• SMILES: CCC(=O)NC1=C(C)[C@H]2OCC(=NOCc3csc(-c4cccc(N)n4)n3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C44H65FN6O11S/c1-12-31-44(9,56)38-25(5)34(49-33(52)13-2)23(3)18-42(7,58-20-27(19-57-38)50-59-21-28-22-63-39(47-28)29-15-14-16-32(46)48-29)37(26(6)36(54)43(8,45)41(55)61-31)62-40-35(53)30(51(10)11)17-24(4)60-40/h14-16,22-24,26,30-31,35,37-38,40,53,56H,12-13,17-21H2,1-11H3,(H2,46,48)(H,49,52)/t23-,24-,26+,30+,31-,35-,37-,38-,40+,42-,43+,44-/m1/s1
• InChIKey: CFISGQUPYJDDJH-NAFAAYDISA-N
• XLogP: 4.49
• TPSA: 226.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.10
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide (CID 90956949) is N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide.

What is the SMILES notation for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The canonical SMILES for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide is CCC(=O)NC1=C(C)[C@H]2OCC(=NOCc3csc(-c4cccc(N)n4)n3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

The InChIKey is CFISGQUPYJDDJH-NAFAAYDISA-N. The full InChI is InChI=1S/C44H65FN6O11S/c1-12-31-44(9,56)38-25(5)34(49-33(52)13-2)23(3)18-42(7,58-20-27(19-57-38)50-59-21-28-22-63-39(47-28)29-15-14-16-32(46)48-29)37(26(6)36(54)43(8,45)41(55)61-31)62-40-35(53)30(51(10)11)17-24(4)60-40/h14-16,22-24,26,30-31,35,37-38,40,53,56H,12-13,17-21H2,1-11H3,(H2,46,48)(H,49,52)/t23-,24-,26+,30+,31-,35-,37-,38-,40+,42-,43+,44-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide?

N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide has a molecular weight of 905.10 g/mol, XLogP of 4.49, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6S,8R,9R,10R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadec-16-en-17-yl]propanamide is sourced from PubChem (CID 90956949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).