6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C52H78N4O19S — CID 89201152

About 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 89201152) has the molecular formula C52H78N4O19S and a molecular weight of 1095.27 g/mol. Its IUPAC name is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89201152
• Molecular Formula: C52H78N4O19S
• Molecular Weight: 1095.27 g/mol
• Exact Mass: 1094.50
• IUPAC Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(CCCNCCS(=O)(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H]5OC(=O)O[C@@]56C(C)[C@H]6OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc21
• InChI: InChI=1S/C52H78N4O19S/c1-13-56-25-34(46(59)60)39(57)33-22-32(16-17-35(33)56)15-14-18-53-19-20-76(65,66)75-44-31(7)69-37(24-51(44,9)67-12)70-41-28(4)42(72-48-40(58)36(55(10)11)21-27(3)68-48)50(8,63)23-26(2)38(54-64)45-52(74-49(62)73-45)30(6)43(52)71-47(61)29(41)5/h16-17,22,25-31,36-37,40-45,48,53,58,63-64H,13-15,18-21,23-24H2,1-12H3,(H,59,60)/b54-38+/t26-,27-,28+,29-,30?,31+,36+,37+,40-,41+,42-,43-,44+,45-,48+,50-,51-,52-/m1/s1
• InChIKey: DKQYNESFMPMGCG-BNAQGZFBSA-N
• XLogP: 3.42
• TPSA: 298.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.27
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 89201152) is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(CCCNCCS(=O)(=O)O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@H](N(C)C)[C@H]5O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H]5OC(=O)O[C@@]56C(C)[C@H]6OC(=O)[C@@H]4C)C[C@@]3(C)OC)ccc21.

What is the InChIKey of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is DKQYNESFMPMGCG-BNAQGZFBSA-N. The full InChI is InChI=1S/C52H78N4O19S/c1-13-56-25-34(46(59)60)39(57)33-22-32(16-17-35(33)56)15-14-18-53-19-20-76(65,66)75-44-31(7)69-37(24-51(44,9)67-12)70-41-28(4)42(72-48-40(58)36(55(10)11)21-27(3)68-48)50(8,63)23-26(2)38(54-64)45-52(74-49(62)73-45)30(6)43(52)71-47(61)29(41)5/h16-17,22,25-31,36-37,40-45,48,53,58,63-64H,13-15,18-21,23-24H2,1-12H3,(H,59,60)/b54-38+/t26-,27-,28+,29-,30?,31+,36+,37+,40-,41+,42-,43-,44+,45-,48+,50-,51-,52-/m1/s1.

What are the key properties of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1095.27 g/mol, XLogP of 3.42, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(1R,3R,6R,7S,8S,9R,10R,12R,13E,14R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-hydroxy-13-hydroxyimino-2,6,8,10,12-pentamethyl-5,16-dioxo-4,15,17-trioxatricyclo[12.3.0.01,3]heptadecan-7-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89201152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).