2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde

C32H58N2O7 — CID 122196001

About 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde

2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde (PubChem CID 122196001) has the molecular formula C32H58N2O7 and a molecular weight of 582.82 g/mol. Its IUPAC name is 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde
• PubChem CID: 122196001
• Molecular Formula: C32H58N2O7
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.42
• IUPAC Name: 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde
• SMILES: CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)CCC/C(C)=C/[C@@H]1CO
• InChI: InChI=1S/C32H58N2O7/c1-9-28-26(20-36)17-21(2)11-10-15-34(8)23(4)18-25(14-16-35)31(22(3)12-13-29(37)40-28)41-32-30(38)27(33(6)7)19-24(5)39-32/h16-17,22-28,30-32,36,38H,9-15,18-20H2,1-8H3/b21-17+/t22-,23+,24+,25-,26+,27-,28+,30+,31+,32-/m0/s1
• InChIKey: QTTDBGOULHYLDX-HIQQEOCASA-N
• XLogP: 3.80
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde?

The IUPAC name of 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde (CID 122196001) is 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde is CC[C@H]1OC(=O)CC[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)N(C)CCC/C(C)=C/[C@@H]1CO.

What is the InChIKey of 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde?

The InChIKey is QTTDBGOULHYLDX-HIQQEOCASA-N. The full InChI is InChI=1S/C32H58N2O7/c1-9-28-26(20-36)17-21(2)11-10-15-34(8)23(4)18-25(14-16-35)31(22(3)12-13-29(37)40-28)41-32-30(38)27(33(6)7)19-24(5)39-32/h16-17,22-28,30-32,36,38H,9-15,18-20H2,1-8H3/b21-17+/t22-,23+,24+,25-,26+,27-,28+,30+,31+,32-/m0/s1.

What are the key properties of 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde?

2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde has a molecular weight of 582.82 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4E,10R,12R,13R,14S)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-(hydroxymethyl)-5,9,10,14-tetramethyl-17-oxo-1-oxa-9-azacycloheptadec-4-en-12-yl]acetaldehyde is sourced from PubChem (CID 122196001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).