2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate

C42H64N2O10 — CID 10101631

About 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate

2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate (PubChem CID 10101631) has the molecular formula C42H64N2O10 and a molecular weight of 756.98 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate
• PubChem CID: 10101631
• Molecular Formula: C42H64N2O10
• Molecular Weight: 756.98 g/mol
• Exact Mass: 756.46
• IUPAC Name: 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-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)C[C@@H](C)/C=C(/C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
• InChI: InChI=1S/C42H64N2O10/c1-12-34-42(8,49)31(17-18-51-39(48)30-21-29-15-13-14-16-32(29)43-23-30)25(3)19-24(2)22-41(7,50-11)37(27(5)35(45)28(6)38(47)53-34)54-40-36(46)33(44(9)10)20-26(4)52-40/h13-16,19,21,23-24,26-28,31,33-37,40,45-46,49H,12,17-18,20,22H2,1-11H3/b25-19-/t24-,26+,27-,28+,31+,33-,34+,35+,36+,37+,40-,41+,42-/m0/s1
• InChIKey: DOWADMMCFKAWIR-SPNDPQDNSA-N
• XLogP: 5.31
• TPSA: 157.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.98
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate?

The IUPAC name of 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate (CID 10101631) is 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate.

What is the SMILES notation for 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate?

The canonical SMILES for 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-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)C[C@@H](C)/C=C(/C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O.

What is the InChIKey of 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate?

The InChIKey is DOWADMMCFKAWIR-SPNDPQDNSA-N. The full InChI is InChI=1S/C42H64N2O10/c1-12-34-42(8,49)31(17-18-51-39(48)30-21-29-15-13-14-16-32(29)43-23-30)25(3)19-24(2)22-41(7,50-11)37(27(5)35(45)28(6)38(47)53-34)54-40-36(46)33(44(9)10)20-26(4)52-40/h13-16,19,21,23-24,26-28,31,33-37,40,45-46,49H,12,17-18,20,22H2,1-11H3/b25-19-/t24-,26+,27-,28+,31+,33-,34+,35+,36+,37+,40-,41+,42-/m0/s1.

What are the key properties of 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate?

2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate has a molecular weight of 756.98 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,5Z,7R,9R,10R,11S,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,12-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate is sourced from PubChem (CID 10101631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).