(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol

C29H57NO7 — CID 174544407

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol (PubChem CID 174544407) has the molecular formula C29H57NO7 and a molecular weight of 531.78 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol
• PubChem CID: 174544407
• Molecular Formula: C29H57NO7
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.41
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCC/C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCCCCC
• InChI: InChI=1S/C29H57NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(32)23(30-20-18-6-4-2)22-36-29-28(35)27(34)26(33)25(21-31)37-29/h17,19,23-35H,3-16,18,20-22H2,1-2H3/b19-17+/t23?,24?,25-,26-,27+,28-,29-/m1/s1
• InChIKey: VEMGPIGCBNJBNC-DWBHIORZSA-N
• XLogP: 3.57
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	3.57
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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol (CID 174544407) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NCCCCC.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol?

The InChIKey is VEMGPIGCBNJBNC-DWBHIORZSA-N. The full InChI is InChI=1S/C29H57NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(32)23(30-20-18-6-4-2)22-36-29-28(35)27(34)26(33)25(21-31)37-29/h17,19,23-35H,3-16,18,20-22H2,1-2H3/b19-17+/t23?,24?,25-,26-,27+,28-,29-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol has a molecular weight of 531.78 g/mol, XLogP of 3.57, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 174544407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).