1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

C56H92IN5O17 — CID 89221605

About 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 89221605) has the molecular formula C56H92IN5O17 and a molecular weight of 1234.27 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89221605
• Molecular Formula: C56H92IN5O17
• Molecular Weight: 1234.27 g/mol
• Exact Mass: 1233.55
• IUPAC Name: 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-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)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1NC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2N(C)C
• InChI: InChI=1S/C56H92IN5O17/c1-31-27-54(7,70)49(78-52-45(65)41(59(10)11)25-32(2)75-52)33(3)46(34(4)51(69)79-53(57)56(9,71)48(66)35(5)61(14)29-31)77-43-28-55(8,72-15)47(36(6)76-43)58-42(63)20-22-74-24-23-73-21-16-17-37-18-19-40-38(26-37)44(64)39(50(67)68)30-62(40)60(12)13/h18-19,26,30-36,41,43,45-49,52-53,65-66,70-71H,16-17,20-25,27-29H2,1-15H3,(H,58,63)(H,67,68)/t31-,32-,33+,34-,35-,36+,41+,43+,45-,46+,47-,48-,49-,52+,53+,54-,55-,56+/m1/s1
• InChIKey: JOBUMTMVQFGPCN-DGKGURIKSA-N
• XLogP: 3.27
• TPSA: 269.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1234.27
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid (CID 89221605) is 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-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)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1NC(=O)CCOCCOCCCc1ccc2c(c1)c(=O)c(C(=O)O)cn2N(C)C.

What is the InChIKey of 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JOBUMTMVQFGPCN-DGKGURIKSA-N. The full InChI is InChI=1S/C56H92IN5O17/c1-31-27-54(7,70)49(78-52-45(65)41(59(10)11)25-32(2)75-52)33(3)46(34(4)51(69)79-53(57)56(9,71)48(66)35(5)61(14)29-31)77-43-28-55(8,72-15)47(36(6)76-43)58-42(63)20-22-74-24-23-73-21-16-17-37-18-19-40-38(26-37)44(64)39(50(67)68)30-62(40)60(12)13/h18-19,26,30-36,41,43,45-49,52-53,65-66,70-71H,16-17,20-25,27-29H2,1-15H3,(H,58,63)(H,67,68)/t31-,32-,33+,34-,35-,36+,41+,43+,45-,46+,47-,48-,49-,52+,53+,54-,55-,56+/m1/s1.

What are the key properties of 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid?

1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1234.27 g/mol, XLogP of 3.27, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-6-[3-[2-[3-[[(2S,3R,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]amino]-3-oxopropoxy]ethoxy]propyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).