(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione

C35H58N4O8 — CID 174270811

About (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione

(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione (PubChem CID 174270811) has the molecular formula C35H58N4O8 and a molecular weight of 662.87 g/mol. Its IUPAC name is (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione.

Molecular Properties

• Compound Name: (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione
• PubChem CID: 174270811
• Molecular Formula: C35H58N4O8
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.43
• IUPAC Name: (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)CCCN(C(=O)c2cccnc2)CCOC(=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/C35H58N4O8/c1-23-20-35(6,44-10)30(47-32-28(40)27(37(7)8)19-24(2)46-32)25(3)29(41)34(4,5)33(43)45-18-17-39(16-12-15-38(9)22-23)31(42)26-13-11-14-36-21-26/h11,13-14,21,23-25,27-28,30,32,40H,12,15-20,22H2,1-10H3/t23-,24-,25+,27+,28-,30-,32+,35-/m1/s1
• InChIKey: RISOJSMINDLFOK-IQXZFQFSSA-N
• XLogP: 2.88
• TPSA: 130.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	2.88
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 (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The IUPAC name of (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione (CID 174270811) is (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione.

What is the SMILES notation for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The canonical SMILES for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione is CO[C@]1(C)C[C@@H](C)CN(C)CCCN(C(=O)c2cccnc2)CCOC(=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 (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

The InChIKey is RISOJSMINDLFOK-IQXZFQFSSA-N. The full InChI is InChI=1S/C35H58N4O8/c1-23-20-35(6,44-10)30(47-32-28(40)27(37(7)8)19-24(2)46-32)25(3)29(41)34(4,5)33(43)45-18-17-39(16-12-15-38(9)22-23)31(42)26-13-11-14-36-21-26/h11,13-14,21,23-25,27-28,30,32,40H,12,15-20,22H2,1-10H3/t23-,24-,25+,27+,28-,30-,32+,35-/m1/s1.

What are the key properties of (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione?

(10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione has a molecular weight of 662.87 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R,13R,14R)-13-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-methoxy-8,10,12,14,16,16-hexamethyl-4-(pyridine-3-carbonyl)-1-oxa-4,8-diazacycloheptadecane-15,17-dione is sourced from PubChem (CID 174270811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).