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

C33H61N3O7 — CID 164785256

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

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 164785256) has the molecular formula C33H61N3O7 and a molecular weight of 611.87 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 164785256
• Molecular Formula: C33H61N3O7
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.45
• IUPAC Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](C2CN(CC(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/C33H61N3O7/c1-20(2)15-36-17-24(18-36)26-19-41-31(39)32(6,7)28(38)23(5)29(33(8,40-12)14-21(3)16-35(26)11)43-30-27(37)25(34(9)10)13-22(4)42-30/h20-27,29-30,37H,13-19H2,1-12H3/t21-,22-,23+,25+,26-,27-,29-,30+,33-/m1/s1
• InChIKey: JXWIQRLZETVVJL-FYPFBHDYSA-N
• XLogP: 2.91
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 164785256) is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](C2CN(CC(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 (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is JXWIQRLZETVVJL-FYPFBHDYSA-N. The full InChI is InChI=1S/C33H61N3O7/c1-20(2)15-36-17-24(18-36)26-19-41-31(39)32(6,7)28(38)23(5)29(33(8,40-12)14-21(3)16-35(26)11)43-30-27(37)25(34(9)10)13-22(4)42-30/h20-27,29-30,37H,13-19H2,1-12H3/t21-,22-,23+,25+,26-,27-,29-,30+,33-/m1/s1.

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

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 611.87 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(2-methylpropyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 164785256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).