2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate

C42H66N2O12 — CID 23314982

About 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate

2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate (PubChem CID 23314982) has the molecular formula C42H66N2O12 and a molecular weight of 790.99 g/mol. Its IUPAC name is 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
• PubChem CID: 23314982
• Molecular Formula: C42H66N2O12
• Molecular Weight: 790.99 g/mol
• Exact Mass: 790.46
• IUPAC Name: 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)CC(C)C(O)C(C)(O)[C@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
• InChI: InChI=1S/C42H66N2O12/c1-12-32-41(7,50)31(17-18-53-38(49)28-20-27-15-13-14-16-29(27)43-22-28)42(8,51)35(47)23(2)21-40(6,52-11)36(25(4)33(45)26(5)37(48)55-32)56-39-34(46)30(44(9)10)19-24(3)54-39/h13-16,20,22-26,30-36,39,45-47,50-51H,12,17-19,21H2,1-11H3/t23?,24-,25-,26-,30+,31-,32-,33+,34-,35?,36-,39+,40-,41+,42?/m1/s1
• InChIKey: PYLXUYWOTZLLPJ-UZSRIOJQSA-N
• XLogP: 3.47
• TPSA: 197.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate?

The IUPAC name of 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate (CID 23314982) is 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate.

What is the SMILES notation for 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate?

The canonical SMILES for 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)CC(C)C(O)C(C)(O)[C@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O.

What is the InChIKey of 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate?

The InChIKey is PYLXUYWOTZLLPJ-UZSRIOJQSA-N. The full InChI is InChI=1S/C42H66N2O12/c1-12-32-41(7,50)31(17-18-53-38(49)28-20-27-15-13-14-16-29(27)43-22-28)42(8,51)35(47)23(2)21-40(6,52-11)36(25(4)33(45)26(5)37(48)55-32)56-39-34(46)30(44(9)10)19-24(3)54-39/h13-16,20,22-26,30-36,39,45-47,50-51H,12,17-19,21H2,1-11H3/t23?,24-,25-,26-,30+,31-,32-,33+,34-,35?,36-,39+,40-,41+,42?/m1/s1.

What are the key properties of 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate?

2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate has a molecular weight of 790.99 g/mol, XLogP of 3.47, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6,12-tetrahydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate is sourced from PubChem (CID 23314982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).