1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea

C41H64N4O11 — CID 11679413

About 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea

1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea (PubChem CID 11679413) has the molecular formula C41H64N4O11 and a molecular weight of 788.98 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea
• PubChem CID: 11679413
• Molecular Formula: C41H64N4O11
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.46
• IUPAC Name: 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)NCc3ccccc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C41H64N4O11/c1-11-30-41(8)34(44-39(50)56-41)24(4)31(46)22(2)18-40(7)35(55-37-32(47)29(45(9)10)17-23(3)53-37)25(5)33(26(6)36(48)54-30)51-20-28(21-52-40)43-38(49)42-19-27-15-13-12-14-16-27/h12-16,22-26,28-30,32-35,37,47H,11,17-21H2,1-10H3,(H,44,50)(H2,42,43,49)/t22-,23-,24+,25+,26-,28?,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1
• InChIKey: ZBKCYLCIZXHJIL-CGXJFZGXSA-N
• XLogP: 3.55
• TPSA: 183.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea?

The IUPAC name of 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea (CID 11679413) is 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea.

What is the SMILES notation for 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea?

The canonical SMILES for 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)NCc3ccccc3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea?

The InChIKey is ZBKCYLCIZXHJIL-CGXJFZGXSA-N. The full InChI is InChI=1S/C41H64N4O11/c1-11-30-41(8)34(44-39(50)56-41)24(4)31(46)22(2)18-40(7)35(55-37-32(47)29(45(9)10)17-23(3)53-37)25(5)33(26(6)36(48)54-30)51-20-28(21-52-40)43-38(49)42-19-27-15-13-12-14-16-27/h12-16,22-26,28-30,32-35,37,47H,11,17-21H2,1-10H3,(H,44,50)(H2,42,43,49)/t22-,23-,24+,25+,26-,28?,29+,30-,32-,33+,34-,35-,37+,40-,41-/m1/s1.

What are the key properties of 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea?

1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea has a molecular weight of 788.98 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(1S,2R,5R,6S,10R,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosan-18-yl]urea is sourced from PubChem (CID 11679413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).