2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol

C43H87NO4 — CID 89098944

IUPAC2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol
SMILESC=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-41(46)39(3)44-40(38-45)43(48)42(47)37-35-33-31-29-26-17-15-13-11-9-7-5-2/h40-48H,3-38H2,1-2H3
InChIKeyUSXMTODOMRLBGT-UHFFFAOYSA-N
MW682.17 g/mol
LogP11.84
Rot. Bonds40

About 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol

2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol (PubChem CID 89098944) has the molecular formula C43H87NO4 and a molecular weight of 682.17 g/mol. Its IUPAC name is 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol
PubChem CID89098944
Molecular FormulaC43H87NO4
Molecular Weight682.17 g/mol
Exact Mass681.66
IUPAC Name2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol
SMILESC=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H87NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-41(46)39(3)44-40(38-45)43(48)42(47)37-35-33-31-29-26-17-15-13-11-9-7-5-2/h40-48H,3-38H2,1-2H3
InChIKeyUSXMTODOMRLBGT-UHFFFAOYSA-N
XLogP11.84
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.17
LogP ≤ 511.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol?
The IUPAC name of 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol (CID 89098944) is 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol.
What is the SMILES notation for 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol?
The canonical SMILES for 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol is C=C(NC(CO)C(O)C(O)CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol?
The InChIKey is USXMTODOMRLBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H87NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-41(46)39(3)44-40(38-45)43(48)42(47)37-35-33-31-29-26-17-15-13-11-9-7-5-2/h40-48H,3-38H2,1-2H3.
What are the key properties of 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol?
2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol has a molecular weight of 682.17 g/mol, XLogP of 11.84, 40 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypentacos-1-en-2-ylamino)octadecane-1,3,4-triol is sourced from PubChem (CID 89098944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).