(3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C38H67FN4O8 — CID 170608469

About (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 170608469) has the molecular formula C38H67FN4O8 and a molecular weight of 726.97 g/mol. Its IUPAC name is (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 170608469
• Molecular Formula: C38H67FN4O8
• Molecular Weight: 726.97 g/mol
• Exact Mass: 726.49
• IUPAC Name: (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CN(C(=O)CCCN(C)CC3CCC3)C2)COC(=O)C(C)(C)C(=O)[C@H](F)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C38H67FN4O8/c1-24-18-38(5,48-10)34(51-35-32(45)28(40(6)7)17-25(2)50-35)31(39)33(46)37(3,4)36(47)49-23-29(42(9)19-24)27-21-43(22-27)30(44)15-12-16-41(8)20-26-13-11-14-26/h24-29,31-32,34-35,45H,11-23H2,1-10H3/t24-,25-,28+,29+,31+,32-,34-,35+,38-/m1/s1
• InChIKey: LEQQKRHQUBRDIP-LSPNYRMBSA-N
• XLogP: 2.99
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.97
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
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,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 170608469) is (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](C2CN(C(=O)CCCN(C)CC3CCC3)C2)COC(=O)C(C)(C)C(=O)[C@H](F)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is LEQQKRHQUBRDIP-LSPNYRMBSA-N. The full InChI is InChI=1S/C38H67FN4O8/c1-24-18-38(5,48-10)34(51-35-32(45)28(40(6)7)17-25(2)50-35)31(39)33(46)37(3,4)36(47)49-23-29(42(9)19-24)27-21-43(22-27)30(44)15-12-16-41(8)20-26-13-11-14-26/h24-29,31-32,34-35,45H,11-23H2,1-10H3/t24-,25-,28+,29+,31+,32-,34-,35+,38-/m1/s1.

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

(3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 726.97 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9S,10R)-3-[1-[4-[cyclobutylmethyl(methyl)amino]butanoyl]azetidin-3-yl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-fluoro-8-methoxy-4,6,8,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 170608469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).