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

C36H60N2O9 — CID 58084052

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

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 58084052) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-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-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 58084052
• Molecular Formula: C36H60N2O9
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.43
• IUPAC Name: N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C36H60N2O9/c1-14-28-36(11,42)32-23(6)29(37-26(9)39)20(3)16-35(10,44-18-19(2)17-43-32)31(24(7)30(40)25(8)33(41)46-28)47-34-22(5)27(38(12)13)15-21(4)45-34/h20-25,27-28,31-32,34,42H,2,14-18H2,1,3-13H3/b37-29+/t20-,21-,22-,23+,24+,25-,27+,28-,31-,32-,34+,35-,36-/m1/s1
• InChIKey: PZBVZRZCQWFFJT-RZOSKTJXSA-N
• XLogP: 4.38
• TPSA: 133.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-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-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 58084052) is N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-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-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-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-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is C=C1CO[C@@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

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

The InChIKey is PZBVZRZCQWFFJT-RZOSKTJXSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-14-28-36(11,42)32-23(6)29(37-26(9)39)20(3)16-35(10,44-18-19(2)17-43-32)31(24(7)30(40)25(8)33(41)46-28)47-34-22(5)27(38(12)13)15-21(4)45-34/h20-25,27-28,31-32,34,42H,2,14-18H2,1,3-13H3/b37-29+/t20-,21-,22-,23+,24+,25-,27+,28-,31-,32-,34+,35-,36-/m1/s1.

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

N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 664.88 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 58084052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).