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

C28H52N2O7 — CID 175827532

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

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 175827532) has the molecular formula C28H52N2O7 and a molecular weight of 528.73 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-4-propyl-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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 175827532
• Molecular Formula: C28H52N2O7
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.38
• IUPAC Name: 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1CC(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/C28H52N2O7/c1-11-12-30-16-18(2)14-28(7,34-10)15-19(3)24(32)27(5,6)26(33)37-22(17-30)36-25-23(31)21(29(8)9)13-20(4)35-25/h18-23,25,31H,11-17H2,1-10H3/t18?,19?,20-,21+,22?,23-,25+,28?/m1/s1
• InChIKey: OTZHZYHWMJBOHQ-LZEVEYIFSA-N
• XLogP: 3.08
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	3.08
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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 175827532) is 2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CC(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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is OTZHZYHWMJBOHQ-LZEVEYIFSA-N. The full InChI is InChI=1S/C28H52N2O7/c1-11-12-30-16-18(2)14-28(7,34-10)15-19(3)24(32)27(5,6)26(33)37-22(17-30)36-25-23(31)21(29(8)9)13-20(4)35-25/h18-23,25,31H,11-17H2,1-10H3/t18?,19?,20-,21+,22?,23-,25+,28?/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-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

2-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 528.73 g/mol, XLogP of 3.08, 6 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-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 175827532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).