4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide

C58H104N4O24 — CID 162012793

About 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide

4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide (PubChem CID 162012793) has the molecular formula C58H104N4O24 and a molecular weight of 1241.47 g/mol. Its IUPAC name is 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide.

Molecular Properties

• Compound Name: 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide
• PubChem CID: 162012793
• Molecular Formula: C58H104N4O24
• Molecular Weight: 1241.47 g/mol
• Exact Mass: 1240.70
• IUPAC Name: 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide
• SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CC)C(=O)CC(CCCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C58H104N4O24/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-45(71)62-37(20-19-36(66)4-2)38(67)32-58(24-21-43(69)60-27-30-82-56-53(79)50(76)47(73)40(34-64)85-56,25-22-44(70)61-28-31-83-57-54(80)51(77)48(74)41(35-65)86-57)23-16-18-42(68)59-26-29-81-55-52(78)49(75)46(72)39(33-63)84-55/h37,39-41,46-57,63-65,72-80H,3-35H2,1-2H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)/t37-,39+,40+,41+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55?,56-,57?,58?/m0/s1
• InChIKey: CHRRWWINIWNGJJ-ZKTLMNRJSA-N
• XLogP: -2.20
• TPSA: 448.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.47
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide?

The IUPAC name of 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide (CID 162012793) is 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide.

What is the SMILES notation for 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide?

The canonical SMILES for 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide is CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CC)C(=O)CC(CCCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(CCC(=O)NCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide?

The InChIKey is CHRRWWINIWNGJJ-ZKTLMNRJSA-N. The full InChI is InChI=1S/C58H104N4O24/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-45(71)62-37(20-19-36(66)4-2)38(67)32-58(24-21-43(69)60-27-30-82-56-53(79)50(76)47(73)40(34-64)85-56,25-22-44(70)61-28-31-83-57-54(80)51(77)48(74)41(35-65)86-57)23-16-18-42(68)59-26-29-81-55-52(78)49(75)46(72)39(33-63)84-55/h37,39-41,46-57,63-65,72-80H,3-35H2,1-2H3,(H,59,68)(H,60,69)(H,61,70)(H,62,71)/t37-,39+,40+,41+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55?,56-,57?,58?/m0/s1.

What are the key properties of 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide?

4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide has a molecular weight of 1241.47 g/mol, XLogP of -2.20, 46 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide is sourced from PubChem (CID 162012793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).