2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide

C33H67NO6 — CID 22496662

IUPAC2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCOC(O)(CC)NC(=O)C(O)C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C33H67NO6/c1-3-5-6-7-8-9-10-14-17-20-23-26-29-40-33(39,4-2)34-32(38)31(37)30(36)27-24-21-18-15-12-11-13-16-19-22-25-28-35/h30-31,35-37,39H,3-29H2,1-2H3,(H,34,38)
InChIKeyGVPWQTWYDICNST-UHFFFAOYSA-N
MW573.90 g/mol
LogP7.27
Rot. Bonds31

About 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide

2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide (PubChem CID 22496662) has the molecular formula C33H67NO6 and a molecular weight of 573.90 g/mol. Its IUPAC name is 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide.

Molecular Properties

Compound Name2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide
PubChem CID22496662
Molecular FormulaC33H67NO6
Molecular Weight573.90 g/mol
Exact Mass573.50
IUPAC Name2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide
SMILESCCCCCCCCCCCCCCOC(O)(CC)NC(=O)C(O)C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C33H67NO6/c1-3-5-6-7-8-9-10-14-17-20-23-26-29-40-33(39,4-2)34-32(38)31(37)30(36)27-24-21-18-15-12-11-13-16-19-22-25-28-35/h30-31,35-37,39H,3-29H2,1-2H3,(H,34,38)
InChIKeyGVPWQTWYDICNST-UHFFFAOYSA-N
XLogP7.27
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.90
LogP ≤ 57.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxy-1-(2-hydroxyethylamino)propan-1-ol
CID 141189179
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
methyl 2,3,18-trihydroxyoctadecanoate
CID 174616896
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
2-(1,4-dihydroxybutyl)octadecanoic acid
CID 175308967
11-octadecylicosane-1,10,20-triol
CID 174674177

Frequently Asked Questions

What is the IUPAC name of 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide?
The IUPAC name of 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide (CID 22496662) is 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide.
What is the SMILES notation for 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide?
The canonical SMILES for 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide is CCCCCCCCCCCCCCOC(O)(CC)NC(=O)C(O)C(O)CCCCCCCCCCCCCO.
What is the InChIKey of 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide?
The InChIKey is GVPWQTWYDICNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO6/c1-3-5-6-7-8-9-10-14-17-20-23-26-29-40-33(39,4-2)34-32(38)31(37)30(36)27-24-21-18-15-12-11-13-16-19-22-25-28-35/h30-31,35-37,39H,3-29H2,1-2H3,(H,34,38).
What are the key properties of 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide?
2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide has a molecular weight of 573.90 g/mol, XLogP of 7.27, 31 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,16-trihydroxy-N-(1-hydroxy-1-tetradecoxypropyl)hexadecanamide is sourced from PubChem (CID 22496662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).