(3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid

C62H110N4O14S — CID 143226755

About (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid

(3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (PubChem CID 143226755) has the molecular formula C62H110N4O14S and a molecular weight of 1167.64 g/mol. Its IUPAC name is (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
• PubChem CID: 143226755
• Molecular Formula: C62H110N4O14S
• Molecular Weight: 1167.64 g/mol
• Exact Mass: 1166.77
• IUPAC Name: (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid
• SMILES: CCN(CCCSc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CCC2)CCO[C@H]1C(C)OCC[C@@]1(C)OC.CCO.CC[C@H](C[C@@H](O)C(C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](OC1CC(N(C)C)CC(C)O1)[C@@H](C)[C@H](O)C(C)C=O)OC
• InChI: InChI=1S/C30H60N2O7.C30H44N2O6S.C2H6O/c1-12-25(37-11)15-26(34)23(6)32(10)17-19(2)16-30(7,36)29(22(5)28(35)20(3)18-33)39-27-14-24(31(8)9)13-21(4)38-27;1-6-31(13-15-38-28-21(3)37-14-11-30(28,4)36-5)12-8-16-39-23-17-22-10-7-9-20(2)32-19-25(29(34)35)27(33)24(18-23)26(22)32;1-2-3/h18-29,34-36H,12-17H2,1-11H3;17-21,28H,6-16H2,1-5H3,(H,34,35);3H,2H2,1H3/t19-,20?,21?,22+,23?,24?,25-,26-,27?,28-,29-,30-;20?,21?,28-,30+;/m10./s1
• InChIKey: AAASNPYCMGBHHM-HWSVMYTBSA-N
• XLogP: 7.93
• TPSA: 222.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.64
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?

The IUPAC name of (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid (CID 143226755) is (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid.

What is the SMILES notation for (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?

The canonical SMILES for (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid is CCN(CCCSc1cc2c3c(c1)c(=O)c(C(=O)O)cn3C(C)CCC2)CCO[C@H]1C(C)OCC[C@@]1(C)OC.CCO.CC[C@H](C[C@@H](O)C(C)N(C)C[C@H](C)C[C@@](C)(O)[C@H](OC1CC(N(C)C)CC(C)O1)[C@@H](C)[C@H](O)C(C)C=O)OC.

What is the InChIKey of (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?

The InChIKey is AAASNPYCMGBHHM-HWSVMYTBSA-N. The full InChI is InChI=1S/C30H60N2O7.C30H44N2O6S.C2H6O/c1-12-25(37-11)15-26(34)23(6)32(10)17-19(2)16-30(7,36)29(22(5)28(35)20(3)18-33)39-27-14-24(31(8)9)13-21(4)38-27;1-6-31(13-15-38-28-21(3)37-14-11-30(28,4)36-5)12-8-16-39-23-17-22-10-7-9-20(2)32-19-25(29(34)35)27(33)24(18-23)26(22)32;1-2-3/h18-29,34-36H,12-17H2,1-11H3;17-21,28H,6-16H2,1-5H3,(H,34,35);3H,2H2,1H3/t19-,20?,21?,22+,23?,24?,25-,26-,27?,28-,29-,30-;20?,21?,28-,30+;/m10./s1.

What are the key properties of (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid?

(3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid has a molecular weight of 1167.64 g/mol, XLogP of 7.93, 30 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6R,8R)-5-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-3,6-dihydroxy-9-[[(3R,5R)-3-hydroxy-5-methoxyheptan-2-yl]-methylamino]-2,4,6,8-tetramethylnonanal;ethanol;7-[3-[ethyl-[2-[(3S,4R)-4-methoxy-2,4-dimethyloxan-3-yl]oxyethyl]amino]propylsulfanyl]-13-methyl-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-3-carboxylic acid is sourced from PubChem (CID 143226755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).