(6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C36H66N4O8 — CID 167097942

About (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167097942) has the molecular formula C36H66N4O8 and a molecular weight of 682.94 g/mol. Its IUPAC name is (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167097942
• Molecular Formula: C36H66N4O8
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.49
• IUPAC Name: (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(C(=O)C(C)CCN(C)C)C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C36H66N4O8/c1-22-17-36(7,45-13)31(48-33-29(41)27(38(10)11)16-24(3)47-33)25(4)30(42)35(5,6)34(44)46-21-28(39(12)18-22)26-19-40(20-26)32(43)23(2)14-15-37(8)9/h22-29,31,33,41H,14-21H2,1-13H3/t22-,23?,24-,25+,27+,28?,29-,31-,33+,36-/m1/s1
• InChIKey: RQSBDZWITLVUDJ-SIPIYBFTSA-N
• XLogP: 2.36
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167097942) is (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(C(=O)C(C)CCN(C)C)C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is RQSBDZWITLVUDJ-SIPIYBFTSA-N. The full InChI is InChI=1S/C36H66N4O8/c1-22-17-36(7,45-13)31(48-33-29(41)27(38(10)11)16-24(3)47-33)25(4)30(42)35(5,6)34(44)46-21-28(39(12)18-22)26-19-40(20-26)32(43)23(2)14-15-37(8)9/h22-29,31,33,41H,14-21H2,1-13H3/t22-,23?,24-,25+,27+,28?,29-,31-,33+,36-/m1/s1.

What are the key properties of (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

(6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 682.94 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[1-[4-(dimethylamino)-2-methylbutanoyl]azetidin-3-yl]-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167097942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).