(3R,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-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione

C35H64N4O8 — CID 167097814

About (3R,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-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167097814) has the molecular formula C35H64N4O8 and a molecular weight of 668.92 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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167097814
• Molecular Formula: C35H64N4O8
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.47
• IUPAC Name: (3R,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-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CNCC[C@@H](C)C(=O)N1CC([C@@H]2COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN2C)C1
• InChI: InChI=1S/C35H64N4O8/c1-21-16-35(7,44-12)30(47-32-28(40)26(37(9)10)15-23(3)46-32)24(4)29(41)34(5,6)33(43)45-20-27(38(11)17-21)25-18-39(19-25)31(42)22(2)13-14-36-8/h21-28,30,32,36,40H,13-20H2,1-12H3/t21-,22-,23-,24+,26+,27+,28-,30-,32+,35-/m1/s1
• InChIKey: FGFKEZJQNAEHMQ-REHLKITMSA-N
• XLogP: 2.02
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
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 (3R,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-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 167097814) is (3R,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-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is CNCC[C@@H](C)C(=O)N1CC([C@@H]2COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(OC)C[C@@H](C)CN2C)C1.

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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is FGFKEZJQNAEHMQ-REHLKITMSA-N. The full InChI is InChI=1S/C35H64N4O8/c1-21-16-35(7,44-12)30(47-32-28(40)26(37(9)10)15-23(3)46-32)24(4)29(41)34(5,6)33(43)45-20-27(38(11)17-21)25-18-39(19-25)31(42)22(2)13-14-36-8/h21-28,30,32,36,40H,13-20H2,1-12H3/t21-,22-,23-,24+,26+,27+,28-,30-,32+,35-/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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 668.92 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-4,6,8,10,12,12-hexamethyl-3-[1-[(2R)-2-methyl-4-(methylamino)butanoyl]azetidin-3-yl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167097814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).