(1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

C37H64N4O9 — CID 170062955

About (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione

(1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (PubChem CID 170062955) has the molecular formula C37H64N4O9 and a molecular weight of 708.94 g/mol. Its IUPAC name is (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

Molecular Properties

• Compound Name: (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• PubChem CID: 170062955
• Molecular Formula: C37H64N4O9
• Molecular Weight: 708.94 g/mol
• Exact Mass: 708.47
• IUPAC Name: (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione
• SMILES: CC[C@H]1OC(=O)[C@]2(C)CCO[C@@](C)(C[C@@H](C)CN[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CN3CCCCC3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O
• InChI: InChI=1S/C37H64N4O9/c1-10-27-37(7)29(39-34(45)50-37)24(4)38-20-22(2)19-36(6)31(23(3)30(43)35(5,14-17-46-36)33(44)48-27)49-32-28(42)26(40(8)9)18-25(47-32)21-41-15-12-11-13-16-41/h22-29,31-32,38,42H,10-21H2,1-9H3,(H,39,45)/t22-,23+,24-,25+,26+,27-,28-,29-,31-,32+,35-,36+,37-/m1/s1
• InChIKey: HPBQSOSJXNAHFC-QFFUJTMASA-N
• XLogP: 2.86
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.94
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The IUPAC name of (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione (CID 170062955) is (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione.

What is the SMILES notation for (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The canonical SMILES for (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is CC[C@H]1OC(=O)[C@]2(C)CCO[C@@](C)(C[C@@H](C)CN[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](CN3CCCCC3)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C2=O.

What is the InChIKey of (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

The InChIKey is HPBQSOSJXNAHFC-QFFUJTMASA-N. The full InChI is InChI=1S/C37H64N4O9/c1-10-27-37(7)29(39-34(45)50-37)24(4)38-20-22(2)19-36(6)31(23(3)30(43)35(5,14-17-46-36)33(44)48-27)49-32-28(42)26(40(8)9)18-25(47-32)21-41-15-12-11-13-16-41/h22-29,31-32,38,42H,10-21H2,1-9H3,(H,39,45)/t22-,23+,24-,25+,26+,27-,28-,29-,31-,32+,35-,36+,37-/m1/s1.

What are the key properties of (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione?

(1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione has a molecular weight of 708.94 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,5S,9R,10R,13R,15S,20R,21R)-21-[(2S,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-(piperidin-1-ylmethyl)oxan-2-yl]oxy-4-ethyl-1,5,10,13,15,20-hexamethyl-3,6,16-trioxa-8,11-diazatricyclo[13.3.3.05,9]henicosane-2,7,19-trione is sourced from PubChem (CID 170062955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).