2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide

C32H51N3O8 — CID 175827563

About 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide (PubChem CID 175827563) has the molecular formula C32H51N3O8 and a molecular weight of 605.77 g/mol. Its IUPAC name is 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide
• PubChem CID: 175827563
• Molecular Formula: C32H51N3O8
• Molecular Weight: 605.77 g/mol
• Exact Mass: 605.37
• IUPAC Name: 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide
• SMILES: COC1(C)CC(C)CN(C(=O)Nc2ccccc2)CC(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)OC(=O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C32H51N3O8/c1-20-16-32(6,40-9)17-21(2)27(37)31(4,5)29(38)43-25(42-28-26(36)24(34(7)8)15-22(3)41-28)19-35(18-20)30(39)33-23-13-11-10-12-14-23/h10-14,20-22,24-26,28,36H,15-19H2,1-9H3,(H,33,39)/t20?,21?,22-,24+,25?,26-,28+,32?/m1/s1
• InChIKey: ARTFGUFQNHDJPM-FQUQVGFRSA-N
• XLogP: 3.90
• TPSA: 126.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.77
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide?

The IUPAC name of 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide (CID 175827563) is 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide.

What is the SMILES notation for 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide?

The canonical SMILES for 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide is COC1(C)CC(C)CN(C(=O)Nc2ccccc2)CC(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)OC(=O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide?

The InChIKey is ARTFGUFQNHDJPM-FQUQVGFRSA-N. The full InChI is InChI=1S/C32H51N3O8/c1-20-16-32(6,40-9)17-21(2)27(37)31(4,5)29(38)43-25(42-28-26(36)24(34(7)8)15-22(3)41-28)19-35(18-20)30(39)33-23-13-11-10-12-14-23/h10-14,20-22,24-26,28,36H,15-19H2,1-9H3,(H,33,39)/t20?,21?,22-,24+,25?,26-,28+,32?/m1/s1.

What are the key properties of 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide?

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide has a molecular weight of 605.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-N-phenyl-1-oxa-4-azacyclotridecane-4-carboxamide is sourced from PubChem (CID 175827563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).