(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol

C27H53NO7 — CID 67749011

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol (PubChem CID 67749011) has the molecular formula C27H53NO7 and a molecular weight of 503.72 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol
• PubChem CID: 67749011
• Molecular Formula: C27H53NO7
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.38
• IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCC=CNCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H53NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-22(30)21-34-27-26(33)25(32)24(31)23(20-29)35-27/h17-18,22-33H,2-16,19-21H2,1H3/t22?,23-,24+,25+,26-,27+/m1/s1
• InChIKey: SZFKFXYQRPWFTI-MYVKVKJRSA-N
• XLogP: 3.14
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol (CID 67749011) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol is CCCCCCCCCCCCCCCCC=CNCC(O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol?

The InChIKey is SZFKFXYQRPWFTI-MYVKVKJRSA-N. The full InChI is InChI=1S/C27H53NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-22(30)21-34-27-26(33)25(32)24(31)23(20-29)35-27/h17-18,22-33H,2-16,19-21H2,1H3/t22?,23-,24+,25+,26-,27+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol has a molecular weight of 503.72 g/mol, XLogP of 3.14, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[2-hydroxy-3-(octadec-1-enylamino)propoxy]oxane-3,4,5-triol is sourced from PubChem (CID 67749011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).