(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H59NO7 — CID 6443782

IUPAC(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCC
InChIInChI=1S/C30H59NO7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-25(33)24(31-21-19-8-6-4-2)23-37-30-29(36)28(35)27(34)26(22-32)38-30/h18,20,24-36H,3-17,19,21-23H2,1-2H3/b20-18+/t24?,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyCWJSBRFSPKTGMD-BPLSCXTRSA-N
MW545.80 g/mol
LogP3.96
Rot. Bonds24

About (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 6443782) has the molecular formula C30H59NO7 and a molecular weight of 545.80 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID6443782
Molecular FormulaC30H59NO7
Molecular Weight545.80 g/mol
Exact Mass545.43
IUPAC Name(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCC
InChIInChI=1S/C30H59NO7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-25(33)24(31-21-19-8-6-4-2)23-37-30-29(36)28(35)27(34)26(22-32)38-30/h18,20,24-36H,3-17,19,21-23H2,1-2H3/b20-18+/t24?,25-,26-,27-,28+,29+,30-/m1/s1
InChIKeyCWJSBRFSPKTGMD-BPLSCXTRSA-N
XLogP3.96
TPSA131.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 53.96
H-Bond Donors ≤ 56
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 (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 6443782) is (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCC.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CWJSBRFSPKTGMD-BPLSCXTRSA-N. The full InChI is InChI=1S/C30H59NO7/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-25(33)24(31-21-19-8-6-4-2)23-37-30-29(36)28(35)27(34)26(22-32)38-30/h18,20,24-36H,3-17,19,21-23H2,1-2H3/b20-18+/t24?,25-,26-,27-,28+,29+,30-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 545.80 g/mol, XLogP of 3.96, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(E,3R)-2-(hexylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 6443782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).