(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol

C26H46N2O4 — CID 44583047

IUPAC(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)NCc1c(CO)cnc(C)c1O
InChIInChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(31)24(20-30)28-18-23-22(19-29)17-27-21(2)26(23)32/h14-15,17,24-25,28-32H,3-13,16,18-20H2,1-2H3/b15-14+/t24-,25+/m0/s1
InChIKeyDVXZNLNDQNAWRX-HGMGIVORSA-N
MW450.66 g/mol
LogP4.66
Rot. Bonds19

About (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol

(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol (PubChem CID 44583047) has the molecular formula C26H46N2O4 and a molecular weight of 450.66 g/mol. Its IUPAC name is (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol
PubChem CID44583047
Molecular FormulaC26H46N2O4
Molecular Weight450.66 g/mol
Exact Mass450.35
IUPAC Name(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)NCc1c(CO)cnc(C)c1O
InChIInChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(31)24(20-30)28-18-23-22(19-29)17-27-21(2)26(23)32/h14-15,17,24-25,28-32H,3-13,16,18-20H2,1-2H3/b15-14+/t24-,25+/m0/s1
InChIKeyDVXZNLNDQNAWRX-HGMGIVORSA-N
XLogP4.66
TPSA105.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol (CID 44583047) is (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol is CCCCCCCCCCCC/C=C/C[C@@H](O)[C@H](CO)NCc1c(CO)cnc(C)c1O.
What is the InChIKey of (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol?
The InChIKey is DVXZNLNDQNAWRX-HGMGIVORSA-N. The full InChI is InChI=1S/C26H46N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(31)24(20-30)28-18-23-22(19-29)17-27-21(2)26(23)32/h14-15,17,24-25,28-32H,3-13,16,18-20H2,1-2H3/b15-14+/t24-,25+/m0/s1.
What are the key properties of (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol?
(E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol has a molecular weight of 450.66 g/mol, XLogP of 4.66, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]octadec-5-ene-1,3-diol is sourced from PubChem (CID 44583047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).