(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C24H47NO7 — CID 54286318

IUPAC(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC=CC(O)C(N)C(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/t17?,18-,19?,20+,21?,22+,23-,24?/m1/s1
InChIKeyVACUXIMTKPTEFY-QXOAVOSRSA-N
MW461.64 g/mol
LogP1.14
Rot. Bonds17

About (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54286318) has the molecular formula C24H47NO7 and a molecular weight of 461.64 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54286318
Molecular FormulaC24H47NO7
Molecular Weight461.64 g/mol
Exact Mass461.34
IUPAC Name(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC=CC(O)C(N)C(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/t17?,18-,19?,20+,21?,22+,23-,24?/m1/s1
InChIKeyVACUXIMTKPTEFY-QXOAVOSRSA-N
XLogP1.14
TPSA156.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 51.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54286318) is (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC=CC(O)C(N)C(O)C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VACUXIMTKPTEFY-QXOAVOSRSA-N. The full InChI is InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/t17?,18-,19?,20+,21?,22+,23-,24?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 461.64 g/mol, XLogP of 1.14, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-(2-amino-1,3-dihydroxyoctadec-4-enyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54286318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).