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

C35H65N3O7 — CID 167414557

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

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167414557) has the molecular formula C35H65N3O7 and a molecular weight of 639.92 g/mol. Its IUPAC name is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167414557
• Molecular Formula: C35H65N3O7
• Molecular Weight: 639.92 g/mol
• Exact Mass: 639.48
• IUPAC Name: (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN[C@@H](CCCN2CCC(C)(C)CC2)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/C35H65N3O7/c1-23-20-35(8,42-11)30(45-31-28(39)27(37(9)10)19-24(2)44-31)25(3)29(40)34(6,7)32(41)43-22-26(36-21-23)13-12-16-38-17-14-33(4,5)15-18-38/h23-28,30-31,36,39H,12-22H2,1-11H3/t23-,24-,25+,26+,27+,28-,30-,31+,35-/m1/s1
• InChIKey: JLBCHXQUIQPKDF-XSTKTXRYSA-N
• XLogP: 3.88
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.92
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
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 (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167414557) is (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN[C@@H](CCCN2CCC(C)(C)CC2)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 (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is JLBCHXQUIQPKDF-XSTKTXRYSA-N. The full InChI is InChI=1S/C35H65N3O7/c1-23-20-35(8,42-11)30(45-31-28(39)27(37(9)10)19-24(2)44-31)25(3)29(40)34(6,7)32(41)43-22-26(36-21-23)13-12-16-38-17-14-33(4,5)15-18-38/h23-28,30-31,36,39H,12-22H2,1-11H3/t23-,24-,25+,26+,27+,28-,30-,31+,35-/m1/s1.

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

(3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 639.92 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[3-(4,4-dimethylpiperidin-1-yl)propyl]-8-methoxy-6,8,10,12,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167414557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).