(2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H51NO7 — CID 72696799

About (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72696799) has the molecular formula C27H51NO7 and a molecular weight of 501.71 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 72696799
• Molecular Formula: C27H51NO7
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.37
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H51NO7/c1-3-4-5-6-7-8-9-10-12-15-20(2)16-13-11-14-17-22(30)21(28)19-34-27-26(33)25(32)24(31)23(18-29)35-27/h14,16-17,21-27,29-33H,3-13,15,18-19,28H2,1-2H3/b17-14+,20-16+/t21-,22+,23+,24+,25-,26+,27+/m0/s1
• InChIKey: VTAPFQNWBNPXAH-RXMUJFDHSA-N
• XLogP: 2.69
• TPSA: 145.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72696799) is (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VTAPFQNWBNPXAH-RXMUJFDHSA-N. The full InChI is InChI=1S/C27H51NO7/c1-3-4-5-6-7-8-9-10-12-15-20(2)16-13-11-14-17-22(30)21(28)19-34-27-26(33)25(32)24(31)23(18-29)35-27/h14,16-17,21-27,29-33H,3-13,15,18-19,28H2,1-2H3/b17-14+,20-16+/t21-,22+,23+,24+,25-,26+,27+/m0/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 501.71 g/mol, XLogP of 2.69, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).