N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide

C40H81NO3 — CID 71581185

IUPACN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C40H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,41,44)/t38-,39+/m0/s1
InChIKeyGMSKHQKPCFUMOY-ZESVVUHVSA-N
MW624.09 g/mol
LogP11.98
Rot. Bonds36

About N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide

N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide (PubChem CID 71581185) has the molecular formula C40H81NO3 and a molecular weight of 624.09 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide
PubChem CID71581185
Molecular FormulaC40H81NO3
Molecular Weight624.09 g/mol
Exact Mass623.62
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
InChIInChI=1S/C40H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,41,44)/t38-,39+/m0/s1
InChIKeyGMSKHQKPCFUMOY-ZESVVUHVSA-N
XLogP11.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 511.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide (CID 71581185) is N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide?
The InChIKey is GMSKHQKPCFUMOY-ZESVVUHVSA-N. The full InChI is InChI=1S/C40H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,41,44)/t38-,39+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide?
N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide has a molecular weight of 624.09 g/mol, XLogP of 11.98, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide is sourced from PubChem (CID 71581185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).