N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide

C52H95N5O23 — CID 157445448

About N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide

N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide (PubChem CID 157445448) has the molecular formula C52H95N5O23 and a molecular weight of 1158.34 g/mol. Its IUPAC name is N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide.

Molecular Properties

• Compound Name: N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
• PubChem CID: 157445448
• Molecular Formula: C52H95N5O23
• Molecular Weight: 1158.34 g/mol
• Exact Mass: 1157.64
• IUPAC Name: N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
• SMILES: CCC(=O)CCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C52H95N5O23/c1-2-32(61)17-13-11-9-7-5-3-4-6-8-10-12-14-19-37(62)53-20-16-15-18-33(49(74)56-23-26-77-52-48(73)45(70)42(67)36(31-60)80-52)57(27-38(63)54-21-24-75-50-46(71)43(68)40(65)34(29-58)78-50)28-39(64)55-22-25-76-51-47(72)44(69)41(66)35(30-59)79-51/h33-36,40-48,50-52,58-60,65-73H,2-31H2,1H3,(H,53,62)(H,54,63)(H,55,64)(H,56,74)/t33-,34+,35+,36+,40+,41+,42+,43-,44-,45-,46-,47-,48-,50-,51-,52-/m0/s1
• InChIKey: LMXLXXBARLUVNI-IYEYAZOWSA-N
• XLogP: -4.82
• TPSA: 434.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 42
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.34
LogP ≤ 5	-4.82
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 N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide?

The IUPAC name of N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide (CID 157445448) is N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide.

What is the SMILES notation for N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide?

The canonical SMILES for N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide is CCC(=O)CCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide?

The InChIKey is LMXLXXBARLUVNI-IYEYAZOWSA-N. The full InChI is InChI=1S/C52H95N5O23/c1-2-32(61)17-13-11-9-7-5-3-4-6-8-10-12-14-19-37(62)53-20-16-15-18-33(49(74)56-23-26-77-52-48(73)45(70)42(67)36(31-60)80-52)57(27-38(63)54-21-24-75-50-46(71)43(68)40(65)34(29-58)78-50)28-39(64)55-22-25-76-51-47(72)44(69)41(66)35(30-59)79-51/h33-36,40-48,50-52,58-60,65-73H,2-31H2,1H3,(H,53,62)(H,54,63)(H,55,64)(H,56,74)/t33-,34+,35+,36+,40+,41+,42+,43-,44-,45-,46-,47-,48-,50-,51-,52-/m0/s1.

What are the key properties of N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide?

N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide has a molecular weight of 1158.34 g/mol, XLogP of -4.82, 42 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide is sourced from PubChem (CID 157445448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).