N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C45H66N6O11S — CID 25101695

About N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 25101695) has the molecular formula C45H66N6O11S and a molecular weight of 899.12 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 25101695
• Molecular Formula: C45H66N6O11S
• Molecular Weight: 899.12 g/mol
• Exact Mass: 898.45
• IUPAC Name: N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)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(NOCc3ccc4nc(-c5nccs5)[nH]c4c3)CO2)[C@]1(C)O
• InChI: InChI=1S/C45H66N6O11S/c1-12-34-45(9,56)39-25(4)35(47-28(7)52)23(2)19-44(8,38(26(5)36(53)27(6)42(55)61-34)62-43-37(54)33(51(10)11)17-24(3)60-43)58-22-30(21-57-39)50-59-20-29-13-14-31-32(18-29)49-40(48-31)41-46-15-16-63-41/h13-16,18,23-27,30,33-34,37-39,43,50,54,56H,12,17,19-22H2,1-11H3,(H,48,49)/b47-35-/t23-,24-,25+,26+,27-,30?,33+,34-,37-,38-,39-,43-,44-,45-/m1/s1
• InChIKey: ASQKGOXRZMWARN-NJVIOUDHSA-N
• XLogP: 4.64
• TPSA: 216.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.12
LogP ≤ 5	4.64
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,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 25101695) is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

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

The canonical SMILES for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC[C@H]1OC(=O)[C@H](C)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(NOCc3ccc4nc(-c5nccs5)[nH]c4c3)CO2)[C@]1(C)O.

What is the InChIKey of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is ASQKGOXRZMWARN-NJVIOUDHSA-N. The full InChI is InChI=1S/C45H66N6O11S/c1-12-34-45(9,56)39-25(4)35(47-28(7)52)23(2)19-44(8,38(26(5)36(53)27(6)42(55)61-34)62-43-37(54)33(51(10)11)17-24(3)60-43)58-22-30(21-57-39)50-59-20-29-13-14-31-32(18-29)49-40(48-31)41-46-15-16-63-41/h13-16,18,23-27,30,33-34,37-39,43,50,54,56H,12,17,19-22H2,1-11H3,(H,48,49)/b47-35-/t23-,24-,25+,26+,27-,30?,33+,34-,37-,38-,39-,43-,44-,45-/m1/s1.

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

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 899.12 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-13-[[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]methoxyamino]-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 25101695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).