(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C43H62N2O11 — CID 23281798

About (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 23281798) has the molecular formula C43H62N2O11 and a molecular weight of 782.97 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 23281798
• Molecular Formula: C43H62N2O11
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.44
• IUPAC Name: (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(Oc3ccnc4ccccc34)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H]2C
• InChI: InChI=1S/C43H62N2O11/c1-11-34-43(8)30(19-35(46)56-43)25(4)36(47)23(2)20-42(7)39(55-41-37(48)32(45(9)10)18-24(3)52-41)26(5)38(27(6)40(49)54-34)50-21-28(22-51-42)53-33-16-17-44-31-15-13-12-14-29(31)33/h12-17,23-28,30,32,34,37-39,41,48H,11,18-22H2,1-10H3/t23-,24-,25-,26-,27-,28?,30+,32+,34-,37-,38+,39-,41+,42-,43+/m1/s1
• InChIKey: YOPNSIRVUSVRAM-OPOXDACDSA-N
• XLogP: 5.13
• TPSA: 152.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 23281798) is (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(Oc3ccnc4ccccc34)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[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 (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is YOPNSIRVUSVRAM-OPOXDACDSA-N. The full InChI is InChI=1S/C43H62N2O11/c1-11-34-43(8)30(19-35(46)56-43)25(4)36(47)23(2)20-42(7)39(55-41-37(48)32(45(9)10)18-24(3)52-41)26(5)38(27(6)40(49)54-34)50-21-28(22-51-42)53-33-16-17-44-31-15-13-12-14-29(31)33/h12-17,23-28,30,32,34,37-39,41,48H,11,18-22H2,1-10H3/t23-,24-,25-,26-,27-,28?,30+,32+,34-,37-,38+,39-,41+,42-,43+/m1/s1.

What are the key properties of (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 782.97 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10S,11R,13R,15R,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-quinolin-4-yloxy-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 23281798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).