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

C41H69N3O7 — CID 166149536

About (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149536) has the molecular formula C41H69N3O7 and a molecular weight of 716.02 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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149536
• Molecular Formula: C41H69N3O7
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.51
• IUPAC Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CC1CCN(CCc2ccccc2)CC1
• InChI: InChI=1S/C41H69N3O7/c1-11-44-26-28(2)25-41(7,48-10)37(51-38-35(45)34(42(8)9)23-29(3)50-38)30(4)36(46)40(5,6)39(47)49-27-33(44)24-32-18-21-43(22-19-32)20-17-31-15-13-12-14-16-31/h12-16,28-30,32-35,37-38,45H,11,17-27H2,1-10H3/t28-,29-,30+,33-,34+,35-,37-,38+,41-/m1/s1
• InChIKey: VICXAOTUIFLLBX-ZACYGFAQSA-N
• XLogP: 5.05
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	5.05
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 (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149536) is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)C(C)(C)C(=O)OC[C@H]1CC1CCN(CCc2ccccc2)CC1.

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

The InChIKey is VICXAOTUIFLLBX-ZACYGFAQSA-N. The full InChI is InChI=1S/C41H69N3O7/c1-11-44-26-28(2)25-41(7,48-10)37(51-38-35(45)34(42(8)9)23-29(3)50-38)30(4)36(46)40(5,6)39(47)49-27-33(44)24-32-18-21-43(22-19-32)20-17-31-15-13-12-14-16-31/h12-16,28-30,32-35,37-38,45H,11,17-27H2,1-10H3/t28-,29-,30+,33-,34+,35-,37-,38+,41-/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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 716.02 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-4-ethyl-8-methoxy-6,8,10,12,12-pentamethyl-3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).