N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen

C45H90N2O9 — CID 158966229

About N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen

N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen (PubChem CID 158966229) has the molecular formula C45H90N2O9 and a molecular weight of 803.22 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen
• PubChem CID: 158966229
• Molecular Formula: C45H90N2O9
• Molecular Weight: 803.22 g/mol
• Exact Mass: 802.66
• IUPAC Name: N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCC.[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/C45H46N2O9.22H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-40(49)47-37(41(50)38(48)31-27-6-4-2)35-55-45-44(53)43(52)42(51)39(56-45)36-54-34-30-26-25-29-33-46;;;;;;;;;;;;;;;;;;;;;;/h37-39,41-45,48,50-53H,4,6,25-27,29-31,33-36,46H2,1-2H3,(H,47,49);22*1H/t37-,38+,39?,41-,42?,43?,44?,45?;;;;;;;;;;;;;;;;;;;;;;/m0....................../s1
• InChIKey: JNFVATXWUAVPAO-QEQFMQARSA-N
• XLogP: 4.60
• TPSA: 183.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.22
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen?

The IUPAC name of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen (CID 158966229) is N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen.

What is the SMILES notation for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen?

The canonical SMILES for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COC1OC(COCCCCCCN)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCC.[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)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen?

The InChIKey is JNFVATXWUAVPAO-QEQFMQARSA-N. The full InChI is InChI=1S/C45H46N2O9.22H2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-40(49)47-37(41(50)38(48)31-27-6-4-2)35-55-45-44(53)43(52)42(51)39(56-45)36-54-34-30-26-25-29-33-46;;;;;;;;;;;;;;;;;;;;;;/h37-39,41-45,48,50-53H,4,6,25-27,29-31,33-36,46H2,1-2H3,(H,47,49);22*1H/t37-,38+,39?,41-,42?,43?,44?,45?;;;;;;;;;;;;;;;;;;;;;;/m0....................../s1.

What are the key properties of N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen?

N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen has a molecular weight of 803.22 g/mol, XLogP of 4.60, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen is sourced from PubChem (CID 158966229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).