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

C45H65N3O12 — CID 11686529

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

quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate (PubChem CID 11686529) has the molecular formula C45H65N3O12 and a molecular weight of 840.02 g/mol. Its IUPAC name is quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate.

Molecular Properties

• Compound Name: quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate
• PubChem CID: 11686529
• Molecular Formula: C45H65N3O12
• Molecular Weight: 840.02 g/mol
• Exact Mass: 839.46
• IUPAC Name: quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)OCc3cnc4ccccc4c3)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/C45H65N3O12/c1-11-35-45(8)32(18-36(49)60-45)26(4)37(50)24(2)19-44(7)40(59-42-38(51)34(48(9)10)16-25(3)57-42)27(5)39(28(6)41(52)58-35)54-22-31(23-56-44)47-43(53)55-21-29-17-30-14-12-13-15-33(30)46-20-29/h12-15,17,20,24-28,31-32,34-35,38-40,42,51H,11,16,18-19,21-23H2,1-10H3,(H,47,53)/t24-,25-,26-,27+,28-,31?,32+,34+,35-,38-,39+,40-,42+,44-,45+/m1/s1
• InChIKey: BFGMLDUIURCVIX-XSIAYZEDSA-N
• XLogP: 4.98
• TPSA: 181.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.02
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate (CID 11686529) is quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate.

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

The canonical SMILES for quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate is CC[C@H]1OC(=O)[C@H](C)[C@H]2OCC(NC(=O)OCc3cnc4ccccc4c3)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 quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate?

The InChIKey is BFGMLDUIURCVIX-XSIAYZEDSA-N. The full InChI is InChI=1S/C45H65N3O12/c1-11-35-45(8)32(18-36(49)60-45)26(4)37(50)24(2)19-44(7)40(59-42-38(51)34(48(9)10)16-25(3)57-42)27(5)39(28(6)41(52)58-35)54-22-31(23-56-44)47-43(53)55-21-29-17-30-14-12-13-15-33(30)46-20-29/h12-15,17,20,24-28,31-32,34-35,38-40,42,51H,11,16,18-19,21-23H2,1-10H3,(H,47,53)/t24-,25-,26-,27+,28-,31?,32+,34+,35-,38-,39+,40-,42+,44-,45+/m1/s1.

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

quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate has a molecular weight of 840.02 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for quinolin-3-ylmethyl N-[(1S,2R,5R,6S,10S,11R,13R,15R,21S,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-3,8,12-trioxo-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosan-18-yl]carbamate is sourced from PubChem (CID 11686529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).