(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol

C28H57NO6 — CID 54032587

IUPAC(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCC=CCCCCCCCCN(CCCOC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(21-19-22-35-2)23-25(31)27(33)28(34)26(32)24-30/h10-11,25-28,30-34H,3-9,12-24H2,1-2H3/t25-,26+,27+,28+/m0/s1
InChIKeyLGQPTVVOCLQEOD-KUXCXQDQSA-N
MW503.77 g/mol
LogP3.80
Rot. Bonds26

About (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol (PubChem CID 54032587) has the molecular formula C28H57NO6 and a molecular weight of 503.77 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol
PubChem CID54032587
Molecular FormulaC28H57NO6
Molecular Weight503.77 g/mol
Exact Mass503.42
IUPAC Name(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCCC=CCCCCCCCCN(CCCOC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C28H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(21-19-22-35-2)23-25(31)27(33)28(34)26(32)24-30/h10-11,25-28,30-34H,3-9,12-24H2,1-2H3/t25-,26+,27+,28+/m0/s1
InChIKeyLGQPTVVOCLQEOD-KUXCXQDQSA-N
XLogP3.80
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol (CID 54032587) is (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol is CCCCCCCCC=CCCCCCCCCN(CCCOC)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol?
The InChIKey is LGQPTVVOCLQEOD-KUXCXQDQSA-N. The full InChI is InChI=1S/C28H57NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(21-19-22-35-2)23-25(31)27(33)28(34)26(32)24-30/h10-11,25-28,30-34H,3-9,12-24H2,1-2H3/t25-,26+,27+,28+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol has a molecular weight of 503.77 g/mol, XLogP of 3.80, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-methoxypropyl(octadec-9-enyl)amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 54032587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).