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

C52H82N2O16 — CID 22829429

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

2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate (PubChem CID 22829429) has the molecular formula C52H82N2O16 and a molecular weight of 991.23 g/mol. Its IUPAC name is 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate
• PubChem CID: 22829429
• Molecular Formula: C52H82N2O16
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.57
• IUPAC Name: 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[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)c2ccnc3ccccc23)[C@]1(C)O
• InChI: InChI=1S/C52H82N2O16/c1-16-39-51(10,60)38(22-24-64-47(59)35-21-23-53-36-20-18-17-19-34(35)36)52(11,61)43(57)28(2)26-49(8,62-14)44(70-48-41(56)37(54(12)13)25-29(3)65-48)30(4)42(31(5)46(58)68-39)69-40-27-50(9,63-15)45(32(6)66-40)67-33(7)55/h17-21,23,28-32,37-45,48,56-57,60-61H,16,22,24-27H2,1-15H3/t28?,29-,30-,31-,32+,37+,38-,39-,40?,41-,42+,43?,44-,45+,48+,49-,50-,51+,52?/m1/s1
• InChIKey: BZFZEFKPYQPKJV-BOHSLSSFSA-N
• XLogP: 4.97
• TPSA: 231.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate (CID 22829429) is 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate.

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

The canonical SMILES for 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[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)c2ccnc3ccccc23)[C@]1(C)O.

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

The InChIKey is BZFZEFKPYQPKJV-BOHSLSSFSA-N. The full InChI is InChI=1S/C52H82N2O16/c1-16-39-51(10,60)38(22-24-64-47(59)35-21-23-53-36-20-18-17-19-34(35)36)52(11,61)43(57)28(2)26-49(8,62-14)44(70-48-41(56)37(54(12)13)25-29(3)65-48)30(4)42(31(5)46(58)68-39)69-40-27-50(9,63-15)45(32(6)66-40)67-33(7)55/h17-21,23,28-32,37-45,48,56-57,60-61H,16,22,24-27H2,1-15H3/t28?,29-,30-,31-,32+,37+,38-,39-,40?,41-,42+,43?,44-,45+,48+,49-,50-,51+,52?/m1/s1.

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

2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate has a molecular weight of 991.23 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4S,7R,9R,10R,11R,12S,13R)-12-[(4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,6-trihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-oxacyclotetradec-4-yl]ethyl quinoline-4-carboxylate is sourced from PubChem (CID 22829429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).