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

C36H60N4O6 — CID 167097895

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

(6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167097895) has the molecular formula C36H60N4O6 and a molecular weight of 644.90 g/mol. Its IUPAC name is (6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167097895
• Molecular Formula: C36H60N4O6
• Molecular Weight: 644.90 g/mol
• Exact Mass: 644.45
• IUPAC Name: (6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(Cc3ccncc3)C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1C[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C36H60N4O6/c1-23-17-36(6,44-10)28(16-31-32(41)29(38(7)8)15-24(2)46-31)25(3)33(42)35(4,5)34(43)45-22-30(39(9)18-23)27-20-40(21-27)19-26-11-13-37-14-12-26/h11-14,23-25,27-32,41H,15-22H2,1-10H3/t23-,24-,25-,28-,29+,30?,31+,32-,36-/m1/s1
• InChIKey: BYBMBPGAOXAOHL-WKPBIWCTSA-N
• XLogP: 3.51
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.90
LogP ≤ 5	3.51
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 (6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 167097895) is (6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)C(C2CN(Cc3ccncc3)C2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1C[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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is BYBMBPGAOXAOHL-WKPBIWCTSA-N. The full InChI is InChI=1S/C36H60N4O6/c1-23-17-36(6,44-10)28(16-31-32(41)29(38(7)8)15-24(2)46-31)25(3)33(42)35(4,5)34(43)45-22-30(39(9)18-23)27-20-40(21-27)19-26-11-13-37-14-12-26/h11-14,23-25,27-32,41H,15-22H2,1-10H3/t23-,24-,25-,28-,29+,30?,31+,32-,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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?

(6R,8R,9R,10R)-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 644.90 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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]methyl]-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[1-(pyridin-4-ylmethyl)azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167097895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).