1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid

C56H92N4O16 — CID 16678712

About 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid

1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 16678712) has the molecular formula C56H92N4O16 and a molecular weight of 1077.36 g/mol. Its IUPAC name is 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 16678712
• Molecular Formula: C56H92N4O16
• Molecular Weight: 1077.36 g/mol
• Exact Mass: 1076.65
• IUPAC Name: 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOC/C=C/c3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H92N4O16/c1-17-43-56(10,68)48(63)36(6)59(15)30-32(2)28-54(8,67)49(76-53-46(62)42(57(11)12)26-33(3)72-53)34(4)47(35(5)52(66)74-43)75-44-29-55(9,69-16)50(37(7)73-44)71-25-19-24-70-23-18-20-38-21-22-41-39(27-38)45(61)40(51(64)65)31-60(41)58(13)14/h18,20-22,27,31-37,42-44,46-50,53,62-63,67-68H,17,19,23-26,28-30H2,1-16H3,(H,64,65)/b20-18+/t32-,33-,34+,35-,36-,37+,42+,43-,44+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1
• InChIKey: WCZLRTSROJCYMU-LGTWZNLOSA-N
• XLogP: 4.26
• TPSA: 240.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.36
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid (CID 16678712) is 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OCCCOC/C=C/c3ccc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is WCZLRTSROJCYMU-LGTWZNLOSA-N. The full InChI is InChI=1S/C56H92N4O16/c1-17-43-56(10,68)48(63)36(6)59(15)30-32(2)28-54(8,67)49(76-53-46(62)42(57(11)12)26-33(3)72-53)34(4)47(35(5)52(66)74-43)75-44-29-55(9,69-16)50(37(7)73-44)71-25-19-24-70-23-18-20-38-21-22-41-39(27-38)45(61)40(51(64)65)31-60(41)58(13)14/h18,20-22,27,31-37,42-44,46-50,53,62-63,67-68H,17,19,23-26,28-30H2,1-16H3,(H,64,65)/b20-18+/t32-,33-,34+,35-,36-,37+,42+,43-,44+,46-,47+,48-,49-,50+,53+,54-,55-,56-/m1/s1.

What are the key properties of 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid?

1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1077.36 g/mol, XLogP of 4.26, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-6-[(E)-3-[3-[(2S,3S,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-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropoxy]prop-1-enyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 16678712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).