N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C50H52N2O8 — CID 88552574

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 88552574) has the molecular formula C50H52N2O8 and a molecular weight of 808.97 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 88552574
• Molecular Formula: C50H52N2O8
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.37
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CNC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H52N2O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(54)52-41(40-51-44-46(56)48(58)50(60)49(59)47(44)57)45(55)42(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-51,53,55-60H,4,6,8,10,12,14,16,28,30,32,34,36,38,40H2,1-2H3,(H,52,54)/t41-,42+,44?,45-,46-,47-,48-,49+,50?/m0/s1
• InChIKey: GNOAWJVPNMILCS-DZBIZGQGSA-N
• XLogP: 0.12
• TPSA: 182.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 88552574) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CNC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is GNOAWJVPNMILCS-DZBIZGQGSA-N. The full InChI is InChI=1S/C50H52N2O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(54)52-41(40-51-44-46(56)48(58)50(60)49(59)47(44)57)45(55)42(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-51,53,55-60H,4,6,8,10,12,14,16,28,30,32,34,36,38,40H2,1-2H3,(H,52,54)/t41-,42+,44?,45-,46-,47-,48-,49+,50?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 808.97 g/mol, XLogP of 0.12, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 88552574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).