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

C36H59N3O7 — CID 167098097

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

(6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167098097) has the molecular formula C36H59N3O7 and a molecular weight of 645.88 g/mol. Its IUPAC name is (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167098097
• Molecular Formula: C36H59N3O7
• Molecular Weight: 645.88 g/mol
• Exact Mass: 645.44
• IUPAC Name: (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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(Cc3ccccc3)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/C36H59N3O7/c1-23-17-36(6,43-10)32(46-33-30(40)28(37(7)8)16-24(2)45-33)25(3)31(41)35(4,5)34(42)44-22-29(38(9)18-23)27-20-39(21-27)19-26-14-12-11-13-15-26/h11-15,23-25,27-30,32-33,40H,16-22H2,1-10H3/t23-,24-,25+,28+,29?,30-,32-,33+,36-/m1/s1
• InChIKey: BWGSKRKKNZANIL-OPNBGCTESA-N
• XLogP: 3.45
• TPSA: 101.01 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	645.88
LogP ≤ 5	3.45
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)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167098097) is (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-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(Cc3ccccc3)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)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is BWGSKRKKNZANIL-OPNBGCTESA-N. The full InChI is InChI=1S/C36H59N3O7/c1-23-17-36(6,43-10)32(46-33-30(40)28(37(7)8)16-24(2)45-33)25(3)31(41)35(4,5)34(42)44-22-29(38(9)18-23)27-20-39(21-27)19-26-14-12-11-13-15-26/h11-15,23-25,27-30,32-33,40H,16-22H2,1-10H3/t23-,24-,25+,28+,29?,30-,32-,33+,36-/m1/s1.

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

(6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 645.88 g/mol, XLogP of 3.45, 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)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).