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

C50H100N2O7 — CID 157286136

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (PubChem CID 157286136) has the molecular formula C50H100N2O7 and a molecular weight of 841.36 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• PubChem CID: 157286136
• Molecular Formula: C50H100N2O7
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.75
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C50H52N2O7.24H2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;;;;;;;;;/h42-45,47-51,53-54,56-59H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,52,55);24*1H/t42-,43-,44+,45-,47-,48-,49+,50+;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1
• InChIKey: BAGHHNBHRPCVQN-ZBUIEOPASA-N
• XLogP: 7.05
• TPSA: 162.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen (CID 157286136) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen.

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

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

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

The InChIKey is BAGHHNBHRPCVQN-ZBUIEOPASA-N. The full InChI is InChI=1S/C50H52N2O7.24H2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(55)52-43(41-51-42-40-45(54)49(58)50(59)48(42)57)47(56)44(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2;;;;;;;;;;;;;;;;;;;;;;;;/h42-45,47-51,53-54,56-59H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,52,55);24*1H/t42-,43-,44+,45-,47-,48-,49+,50+;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen has a molecular weight of 841.36 g/mol, XLogP of 7.05, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen is sourced from PubChem (CID 157286136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).