[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate

C50H78N4O13 — CID 23315020

About [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate

[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate (PubChem CID 23315020) has the molecular formula C50H78N4O13 and a molecular weight of 943.19 g/mol. Its IUPAC name is [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate
• PubChem CID: 23315020
• Molecular Formula: C50H78N4O13
• Molecular Weight: 943.19 g/mol
• Exact Mass: 942.56
• IUPAC Name: [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)NCCNCc3ccnc4ccccc34)[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)(O)C[C@@H](C)[C@H]2O[C@@]1(C)C(=O)[C@@H]2C
• InChI: InChI=1S/C50H78N4O13/c1-14-37-50(10)42(56)29(4)40(67-50)27(2)24-48(8,59)43(65-46-39(55)36(54(11)12)23-28(3)61-46)30(5)41(31(6)45(57)63-37)64-38-25-49(9,60-13)44(32(7)62-38)66-47(58)53-22-21-51-26-33-19-20-52-35-18-16-15-17-34(33)35/h15-20,27-32,36-41,43-44,46,51,55,59H,14,21-26H2,1-13H3,(H,53,58)/t27-,28-,29-,30+,31-,32+,36+,37+,38+,39-,40-,41+,43-,44?,46+,48+,49-,50-/m1/s1
• InChIKey: VLYLFIXLMMDHBJ-MCURCSLGSA-N
• XLogP: 4.90
• TPSA: 205.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.19
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate?

The IUPAC name of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate (CID 23315020) is [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate.

What is the SMILES notation for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate?

The canonical SMILES for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C(OC(=O)NCCNCc3ccnc4ccccc34)[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)(O)C[C@@H](C)[C@H]2O[C@@]1(C)C(=O)[C@@H]2C.

What is the InChIKey of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate?

The InChIKey is VLYLFIXLMMDHBJ-MCURCSLGSA-N. The full InChI is InChI=1S/C50H78N4O13/c1-14-37-50(10)42(56)29(4)40(67-50)27(2)24-48(8,59)43(65-46-39(55)36(54(11)12)23-28(3)61-46)30(5)41(31(6)45(57)63-37)64-38-25-49(9,60-13)44(32(7)62-38)66-47(58)53-22-21-51-26-33-19-20-52-35-18-16-15-17-34(33)35/h15-20,27-32,36-41,43-44,46,51,55,59H,14,21-26H2,1-13H3,(H,53,58)/t27-,28-,29-,30+,31-,32+,36+,37+,38+,39-,40-,41+,43-,44?,46+,48+,49-,50-/m1/s1.

What are the key properties of [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate?

[(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate has a molecular weight of 943.19 g/mol, XLogP of 4.90, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,6R)-6-[[(1R,2S,5R,6S,7S,8R,9S,11R,12R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,14-dioxo-3,15-dioxabicyclo[10.2.1]pentadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[2-(quinolin-4-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 23315020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).