(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate

C36H73NO5 — CID 174936970

IUPAC(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H73NO5/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-34(39)36(41)33(37)32-42-35(40)30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-38/h33-34,36,38-39,41H,2-32,37H2,1H3
InChIKeyLKJGBIQFOLNBGN-UHFFFAOYSA-N
MW599.98 g/mol
LogP8.90
Rot. Bonds34

About (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate

(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate (PubChem CID 174936970) has the molecular formula C36H73NO5 and a molecular weight of 599.98 g/mol. Its IUPAC name is (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate.

Molecular Properties

Compound Name(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate
PubChem CID174936970
Molecular FormulaC36H73NO5
Molecular Weight599.98 g/mol
Exact Mass599.55
IUPAC Name(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCC(O)C(O)C(N)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C36H73NO5/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-34(39)36(41)33(37)32-42-35(40)30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-38/h33-34,36,38-39,41H,2-32,37H2,1H3
InChIKeyLKJGBIQFOLNBGN-UHFFFAOYSA-N
XLogP8.90
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.98
LogP ≤ 58.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
CID 174936972
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
[(2R,4S)-2,3,4-trihydroxy-5-octanoyloxypentyl] octanoate
CID 155928861
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl (Z)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (E)-18-hydroxyoctadec-9-enoate;2-hydroxybutyl (Z)-octadec-9-enoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 167673787
2-hydroxybutyl 9,10-dihydroxyoctadecanoate;2-hydroxybutyl 9,18-dihydroxyoctadecanoate;2-hydroxybutyl 10,18-dihydroxyoctadecanoate;2-hydroxybutyl 9-hydroxyoctadecanoate;2-hydroxybutyl 10-hydroxyoctadecanoate;2-hydroxybutyl 18-hydroxyoctadecanoate;2-hydroxybutyl octadecanoate;2-hydroxybutyl (E)-octadec-9-enoate;2-hydroxybutyl 9,10,18-trihydroxyoctadecanoate
CID 158613924
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566

Frequently Asked Questions

What is the IUPAC name of (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate?
The IUPAC name of (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate (CID 174936970) is (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate.
What is the SMILES notation for (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate?
The canonical SMILES for (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate is CCCCCCCCCCCCCCC(O)C(O)C(N)COC(=O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate?
The InChIKey is LKJGBIQFOLNBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73NO5/c1-2-3-4-5-6-7-8-14-17-20-23-26-29-34(39)36(41)33(37)32-42-35(40)30-27-24-21-18-15-12-10-9-11-13-16-19-22-25-28-31-38/h33-34,36,38-39,41H,2-32,37H2,1H3.
What are the key properties of (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate?
(2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate has a molecular weight of 599.98 g/mol, XLogP of 8.90, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,4-dihydroxyoctadecyl) 18-hydroxyoctadecanoate is sourced from PubChem (CID 174936970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).