(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol

C44H89NO3 — CID 140532269

IUPAC(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCC(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-42(47)40-45-43(41-46)44(48)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h37,39,42-48H,3-36,38,40-41H2,1-2H3/b39-37+/t42?,43-,44+/m0/s1
InChIKeyACYPHMBXIWRUCY-LZINKICNSA-N
MW680.20 g/mol
LogP12.91
Rot. Bonds41

About (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol

(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol (PubChem CID 140532269) has the molecular formula C44H89NO3 and a molecular weight of 680.20 g/mol. Its IUPAC name is (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol
PubChem CID140532269
Molecular FormulaC44H89NO3
Molecular Weight680.20 g/mol
Exact Mass679.68
IUPAC Name(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCC(O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-42(47)40-45-43(41-46)44(48)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h37,39,42-48H,3-36,38,40-41H2,1-2H3/b39-37+/t42?,43-,44+/m0/s1
InChIKeyACYPHMBXIWRUCY-LZINKICNSA-N
XLogP12.91
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 512.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide
CID 131708300
N-(omega-hydroxyoctacosanoyl)sphingosine
CID 154824267
cis-(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexan-1-ol
CID 24936063
N-Octylsphingosine
CID 16759361
N-(omega-hydroxydotriacontanoyl)sphingosine
CID 100992079
6-Hydroxysphingosine
CID 12991068
Symbioramide
CID 6443941
(Z,2R,3R)-2-aminohenicos-12-ene-1,3-diol
CID 146311960
N,N-dimethylsphingosine(1+)
CID 162639991
(E)-2-aminooctadec-8-ene-1,3-diol
CID 14135864
(Z)-2-aminooctadec-8-ene-1,3-diol
CID 70684718
(E,2R)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexadec-3-enamide
CID 21595806

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol (CID 140532269) is (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCC(O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol?
The InChIKey is ACYPHMBXIWRUCY-LZINKICNSA-N. The full InChI is InChI=1S/C44H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-38-42(47)40-45-43(41-46)44(48)39-37-35-33-31-29-26-16-14-12-10-8-6-4-2/h37,39,42-48H,3-36,38,40-41H2,1-2H3/b39-37+/t42?,43-,44+/m0/s1.
What are the key properties of (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol has a molecular weight of 680.20 g/mol, XLogP of 12.91, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(2-hydroxyhexacosylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 140532269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).