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

C37H69N3O7 — CID 167414464

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

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167414464) has the molecular formula C37H69N3O7 and a molecular weight of 667.97 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167414464
• Molecular Formula: C37H69N3O7
• Molecular Weight: 667.97 g/mol
• Exact Mass: 667.51
• IUPAC Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1CCC(C[C@H]2N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)C(C)(C)C(=O)OC2(C)C)CC1
• InChI: InChI=1S/C37H69N3O7/c1-14-17-40-18-15-27(16-19-40)21-29-36(7,8)47-34(43)35(5,6)31(42)26(4)32(37(9,44-13)22-24(2)23-39(29)12)46-33-30(41)28(38(10)11)20-25(3)45-33/h24-30,32-33,41H,14-23H2,1-13H3/t24-,25-,26+,28+,29-,30-,32-,33+,37-/m1/s1
• InChIKey: QUKJAWFTAQUYRJ-ZBIPQZCNSA-N
• XLogP: 4.61
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.97
LogP ≤ 5	4.61
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 (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 167414464) is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CCC(C[C@H]2N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@@H](C)C(=O)C(C)(C)C(=O)OC2(C)C)CC1.

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

The InChIKey is QUKJAWFTAQUYRJ-ZBIPQZCNSA-N. The full InChI is InChI=1S/C37H69N3O7/c1-14-17-40-18-15-27(16-19-40)21-29-36(7,8)47-34(43)35(5,6)31(42)26(4)32(37(9,44-13)22-24(2)23-39(29)12)46-33-30(41)28(38(10)11)20-25(3)45-33/h24-30,32-33,41H,14-23H2,1-13H3/t24-,25-,26+,28+,29-,30-,32-,33+,37-/m1/s1.

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

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 667.97 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,2,4,6,8,10,12,12-octamethyl-3-[(1-propylpiperidin-4-yl)methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167414464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).