N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide

C42H64FN5O12 — CID 25100778

About N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide (PubChem CID 25100778) has the molecular formula C42H64FN5O12 and a molecular weight of 849.99 g/mol. Its IUPAC name is N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide
• PubChem CID: 25100778
• Molecular Formula: C42H64FN5O12
• Molecular Weight: 849.99 g/mol
• Exact Mass: 849.45
• IUPAC Name: N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]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@@]2(C)C[C@@H](C)/C(=N/C(C)=O)[C@H](C)[C@@H](OCC(NOCc3ccc4c(N)noc4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H64FN5O12/c1-12-31-42(9,53)36-23(4)32(45-25(6)49)21(2)17-40(7,55-20-27(19-54-36)46-56-18-26-13-14-28-30(16-26)60-47-37(28)44)35(24(5)34(51)41(8,43)39(52)58-31)59-38-33(50)29(48(10)11)15-22(3)57-38/h13-14,16,21-24,27,29,31,33,35-36,38,46,50,53H,12,15,17-20H2,1-11H3,(H2,44,47)/b45-32-/t21-,22-,23+,24+,27?,29+,31-,33-,35-,36-,38+,40-,41+,42-/m1/s1
• InChIKey: ZMRZWZPQNXAOQH-OHCAVDEQSA-N
• XLogP: 3.45
• TPSA: 226.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.99
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
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-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide (CID 25100778) is N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]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@@]2(C)C[C@@H](C)/C(=N/C(C)=O)[C@H](C)[C@@H](OCC(NOCc3ccc4c(N)noc4c3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide?

The InChIKey is ZMRZWZPQNXAOQH-OHCAVDEQSA-N. The full InChI is InChI=1S/C42H64FN5O12/c1-12-31-42(9,53)36-23(4)32(45-25(6)49)21(2)17-40(7,55-20-27(19-54-36)46-56-18-26-13-14-28-30(16-26)60-47-37(28)44)35(24(5)34(51)41(8,43)39(52)58-31)59-38-33(50)29(48(10)11)15-22(3)57-38/h13-14,16,21-24,27,29,31,33,35-36,38,46,50,53H,12,15,17-20H2,1-11H3,(H2,44,47)/b45-32-/t21-,22-,23+,24+,27?,29+,31-,33-,35-,36-,38+,40-,41+,42-/m1/s1.

What are the key properties of N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide?

N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide has a molecular weight of 849.99 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6S,8R,9R,10R,16S,18R)-13-[(3-amino-1,2-benzoxazol-6-yl)methoxyamino]-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]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 25100778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).