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

C27H50N2O7 — CID 175827545

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

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 175827545) has the molecular formula C27H50N2O7 and a molecular weight of 514.70 g/mol. Its IUPAC name is 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 175827545
• Molecular Formula: C27H50N2O7
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.36
• IUPAC Name: 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCN1CC(C)CC(C)(OC)CC(C)C(=O)C(C)(C)C(=O)OC(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C1
• InChI: InChI=1S/C27H50N2O7/c1-11-29-15-17(2)13-27(7,33-10)14-18(3)23(31)26(5,6)25(32)36-21(16-29)35-24-22(30)20(28(8)9)12-19(4)34-24/h17-22,24,30H,11-16H2,1-10H3/t17?,18?,19-,20+,21?,22-,24+,27?/m1/s1
• InChIKey: HOOBUFXFUFPTFN-DPBCQHAUSA-N
• XLogP: 2.69
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 175827545) is 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CCN1CC(C)CC(C)(OC)CC(C)C(=O)C(C)(C)C(=O)OC(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C1.

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

The InChIKey is HOOBUFXFUFPTFN-DPBCQHAUSA-N. The full InChI is InChI=1S/C27H50N2O7/c1-11-29-15-17(2)13-27(7,33-10)14-18(3)23(31)26(5,6)25(32)36-21(16-29)35-24-22(30)20(28(8)9)12-19(4)34-24/h17-22,24,30H,11-16H2,1-10H3/t17?,18?,19-,20+,21?,22-,24+,27?/m1/s1.

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

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 514.70 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 175827545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).