7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C51H80N4O19S — CID 89201196

About 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 89201196) has the molecular formula C51H80N4O19S and a molecular weight of 1085.28 g/mol. Its IUPAC name is 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 89201196
• Molecular Formula: C51H80N4O19S
• Molecular Weight: 1085.28 g/mol
• Exact Mass: 1084.51
• IUPAC Name: 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@H](O)[C@@](C)(O)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OS(=O)(=O)CCNCCCc1cc2c3c(c1)c(=O)c(C(=O)O)cn3COC2
• InChI: InChI=1S/C51H80N4O19S/c1-26-21-49(7,62)44(72-48-41(57)36(54(10)11)18-27(2)69-48)29(4)42(30(5)47(61)73-51(9,63)43(58)28(3)38(26)53-64)71-37-22-50(8,67-12)45(31(6)70-37)74-75(65,66)17-16-52-15-13-14-32-19-33-24-68-25-55-23-35(46(59)60)40(56)34(20-32)39(33)55/h19-20,23,26-31,36-37,41-45,48,52,57-58,62-64H,13-18,21-22,24-25H2,1-12H3,(H,59,60)/b53-38+/t26-,27+,28-,29+,30-,31+,36+,37+,41-,42+,43+,44+,45+,48-,49-,50-,51+/m1/s1
• InChIKey: UYIAHZRYFOOWDE-JWXMDUJVSA-N
• XLogP: 2.30
• TPSA: 313.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.28
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	7
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 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 89201196) is 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@H](O)[C@@](C)(O)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OS(=O)(=O)CCNCCCc1cc2c3c(c1)c(=O)c(C(=O)O)cn3COC2.

What is the InChIKey of 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is UYIAHZRYFOOWDE-JWXMDUJVSA-N. The full InChI is InChI=1S/C51H80N4O19S/c1-26-21-49(7,62)44(72-48-41(57)36(54(10)11)18-27(2)69-48)29(4)42(30(5)47(61)73-51(9,63)43(58)28(3)38(26)53-64)71-37-22-50(8,67-12)45(31(6)70-37)74-75(65,66)17-16-52-15-13-14-32-19-33-24-68-25-55-23-35(46(59)60)40(56)34(20-32)39(33)55/h19-20,23,26-31,36-37,41-45,48,52,57-58,62-64H,13-18,21-22,24-25H2,1-12H3,(H,59,60)/b53-38+/t26-,27+,28-,29+,30-,31+,36+,37+,41-,42+,43+,44+,45+,48-,49-,50-,51+/m1/s1.

What are the key properties of 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 1085.28 g/mol, XLogP of 2.30, 16 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6S,7R,9R,10E,11R,12S,13S)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,12,13-trihydroxy-10-hydroxyimino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]propyl]-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 89201196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).