6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C55H89N3O17S — CID 143226734

About 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 143226734) has the molecular formula C55H89N3O17S and a molecular weight of 1096.39 g/mol. Its IUPAC name is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 143226734
• Molecular Formula: C55H89N3O17S
• Molecular Weight: 1096.39 g/mol
• Exact Mass: 1095.59
• IUPAC Name: 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: C=C1O[C@H](CC)C(C)(O)[C@H](O)C(C)C(=O)[C@H](C)C[C@@](C)(OC)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OS(=O)(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C)[C@H](C)O2)[C@H]1C
• InChI: InChI=1S/C55H89N3O17S/c1-17-42-55(11,65)48(62)33(5)44(59)30(2)27-53(9,68-15)49(74-52-46(61)41(57(12)13)25-31(3)70-52)34(6)47(32(4)35(7)71-42)73-43-28-54(10,69-16)50(36(8)72-43)75-76(66,67)24-23-56-22-18-19-37-20-21-40-38(26-37)45(60)39(51(63)64)29-58(40)14/h20-21,26,29-34,36,41-43,46-50,52,56,61-62,65H,7,17-19,22-25,27-28H2,1-6,8-16H3,(H,63,64)/t30-,31-,32+,33?,34+,36+,41+,42-,43+,46?,47-,48-,49?,50+,52+,53-,54-,55?/m1/s1
• InChIKey: JJUNMMMDOAYLLU-AELPAATQSA-N
• XLogP: 4.55
• TPSA: 260.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.39
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 143226734) is 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is C=C1O[C@H](CC)C(C)(O)[C@H](O)C(C)C(=O)[C@H](C)C[C@@](C)(OC)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OS(=O)(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4C)[C@H](C)O2)[C@H]1C.

What is the InChIKey of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JJUNMMMDOAYLLU-AELPAATQSA-N. The full InChI is InChI=1S/C55H89N3O17S/c1-17-42-55(11,65)48(62)33(5)44(59)30(2)27-53(9,68-15)49(74-52-46(61)41(57(12)13)25-31(3)70-52)34(6)47(32(4)35(7)71-42)73-43-28-54(10,69-16)50(36(8)72-43)75-76(66,67)24-23-56-22-18-19-37-20-21-40-38(26-37)45(60)39(51(63)64)29-58(40)14/h20-21,26,29-34,36,41-43,46-50,52,56,61-62,65H,7,17-19,22-25,27-28H2,1-6,8-16H3,(H,63,64)/t30-,31-,32+,33?,34+,36+,41+,42-,43+,46?,47-,48-,49?,50+,52+,53-,54-,55?/m1/s1.

What are the key properties of 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1096.39 g/mol, XLogP of 4.55, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,7R,9R,12R,14R)-6-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-methylidene-10-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143226734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).