2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

C44H68N2O16S — CID 101127537

About 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (PubChem CID 101127537) has the molecular formula C44H68N2O16S and a molecular weight of 913.09 g/mol. Its IUPAC name is 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
• PubChem CID: 101127537
• Molecular Formula: C44H68N2O16S
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.43
• IUPAC Name: 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
• SMILES: CCCCCCCCCCCC(=O)N(CCCCCCCCN1C(=O)c2cccc3c(S(=O)(=O)O)ccc(c23)C1=O)C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C44H68N2O16S/c1-2-3-4-5-6-7-8-11-14-20-35(51)45(25-31(49)37(52)41(32(50)26-47)62-44-40(55)39(54)38(53)33(27-48)61-44)23-15-12-9-10-13-16-24-46-42(56)29-19-17-18-28-34(63(58,59)60)22-21-30(36(28)29)43(46)57/h17-19,21-22,31-33,37-41,44,47-50,52-55H,2-16,20,23-27H2,1H3,(H,58,59,60)/t31-,32+,33+,37+,38-,39-,40+,41+,44-/m0/s1
• InChIKey: SDLLNZQBTZRDQX-BAPWWOSUSA-N
• XLogP: 2.03
• TPSA: 292.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?

The IUPAC name of 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (CID 101127537) is 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.

What is the SMILES notation for 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?

The canonical SMILES for 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is CCCCCCCCCCCC(=O)N(CCCCCCCCN1C(=O)c2cccc3c(S(=O)(=O)O)ccc(c23)C1=O)C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?

The InChIKey is SDLLNZQBTZRDQX-BAPWWOSUSA-N. The full InChI is InChI=1S/C44H68N2O16S/c1-2-3-4-5-6-7-8-11-14-20-35(51)45(25-31(49)37(52)41(32(50)26-47)62-44-40(55)39(54)38(53)33(27-48)61-44)23-15-12-9-10-13-16-24-46-42(56)29-19-17-18-28-34(63(58,59)60)22-21-30(36(28)29)43(46)57/h17-19,21-22,31-33,37-41,44,47-50,52-55H,2-16,20,23-27H2,1H3,(H,58,59,60)/t31-,32+,33+,37+,38-,39-,40+,41+,44-/m0/s1.

What are the key properties of 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?

2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid has a molecular weight of 913.09 g/mol, XLogP of 2.03, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[dodecanoyl-[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]octyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is sourced from PubChem (CID 101127537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).