2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate

C52H80N2O15 — CID 10396158

About 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate

2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate (PubChem CID 10396158) has the molecular formula C52H80N2O15 and a molecular weight of 973.21 g/mol. Its IUPAC name is 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate
• PubChem CID: 10396158
• Molecular Formula: C52H80N2O15
• Molecular Weight: 973.21 g/mol
• Exact Mass: 972.56
• IUPAC Name: 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-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)C[C@@H](C)C(=O)C(C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O
• InChI: InChI=1S/C52H80N2O15/c1-16-40-52(11,60)37(21-22-63-48(59)36-24-35-19-17-18-20-38(35)53-27-36)30(4)42(56)28(2)25-50(9,61-14)45(69-49-43(57)39(54(12)13)23-29(3)64-49)31(5)44(32(6)47(58)67-40)68-41-26-51(10,62-15)46(33(7)65-41)66-34(8)55/h17-20,24,27-33,37,39-41,43-46,49,57,60H,16,21-23,25-26H2,1-15H3/t28-,29-,30?,31+,32-,33+,37-,39+,40-,41?,43-,44+,45-,46+,49+,50-,51-,52+/m1/s1
• InChIKey: WEHRDUJTPRDVFB-OCBMYMLTSA-N
• XLogP: 6.06
• TPSA: 207.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.21
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate?

The IUPAC name of 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate (CID 10396158) is 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate.

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

The canonical SMILES for 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-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)C[C@@H](C)C(=O)C(C)[C@@H](CCOC(=O)c2cnc3ccccc3c2)[C@]1(C)O.

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

The InChIKey is WEHRDUJTPRDVFB-OCBMYMLTSA-N. The full InChI is InChI=1S/C52H80N2O15/c1-16-40-52(11,60)37(21-22-63-48(59)36-24-35-19-17-18-20-38(35)53-27-36)30(4)42(56)28(2)25-50(9,61-14)45(69-49-43(57)39(54(12)13)23-29(3)64-49)31(5)44(32(6)47(58)67-40)68-41-26-51(10,62-15)46(33(7)65-41)66-34(8)55/h17-20,24,27-33,37,39-41,43-46,49,57,60H,16,21-23,25-26H2,1-15H3/t28-,29-,30?,31+,32-,33+,37-,39+,40-,41?,43-,44+,45-,46+,49+,50-,51-,52+/m1/s1.

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

2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate has a molecular weight of 973.21 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S,4R,7R,9R,10R,11S,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-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl]ethyl quinoline-3-carboxylate is sourced from PubChem (CID 10396158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).