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

C41H63N3O6 — CID 167098189

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

(3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167098189) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 167098189
• Molecular Formula: C41H63N3O6
• Molecular Weight: 693.97 g/mol
• Exact Mass: 693.47
• IUPAC Name: (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCC[C@H]1C(=O)C(C)(C)C(=O)OC[C@@H](c2ccc(-c3cccc(N)c3)cc2)N(C)C[C@H](C)C[C@@](C)(OC)[C@@H]1C[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C41H63N3O6/c1-11-13-32-33(22-36-37(45)34(43(7)8)20-27(3)50-36)41(6,48-10)23-26(2)24-44(9)35(25-49-39(47)40(4,5)38(32)46)29-18-16-28(17-19-29)30-14-12-15-31(42)21-30/h12,14-19,21,26-27,32-37,45H,11,13,20,22-25,42H2,1-10H3/t26-,27-,32-,33-,34+,35+,36+,37-,41-/m1/s1
• InChIKey: BRUNNVFXOHNDED-BVQWBDFNSA-N
• XLogP: 6.38
• TPSA: 114.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.97
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 167098189) is (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione is CCC[C@H]1C(=O)C(C)(C)C(=O)OC[C@@H](c2ccc(-c3cccc(N)c3)cc2)N(C)C[C@H](C)C[C@@](C)(OC)[C@@H]1C[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is BRUNNVFXOHNDED-BVQWBDFNSA-N. The full InChI is InChI=1S/C41H63N3O6/c1-11-13-32-33(22-36-37(45)34(43(7)8)20-27(3)50-36)41(6,48-10)23-26(2)24-44(9)35(25-49-39(47)40(4,5)38(32)46)29-18-16-28(17-19-29)30-14-12-15-31(42)21-30/h12,14-19,21,26-27,32-37,45H,11,13,20,22-25,42H2,1-10H3/t26-,27-,32-,33-,34+,35+,36+,37-,41-/m1/s1.

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

(3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 693.97 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10R)-3-[4-(3-aminophenyl)phenyl]-9-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-4,6,8,12,12-pentamethyl-10-propyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167098189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).