N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide

C43H87NO3 — CID 118797954

IUPACN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H87NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t40?,41-,42+/m0/s1
InChIKeyHCTBVOYWQDRTTQ-MZXGQXEMSA-N
MW666.17 g/mol
LogP13.15
Rot. Bonds39

About N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide

N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide (PubChem CID 118797954) has the molecular formula C43H87NO3 and a molecular weight of 666.17 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide
PubChem CID118797954
Molecular FormulaC43H87NO3
Molecular Weight666.17 g/mol
Exact Mass665.67
IUPAC NameN-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
InChIInChI=1S/C43H87NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t40?,41-,42+/m0/s1
InChIKeyHCTBVOYWQDRTTQ-MZXGQXEMSA-N
XLogP13.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.17
LogP ≤ 513.15
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-14-methylhexadecan-2-yl]hexacosanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide (CID 118797954) is N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide?
The InChIKey is HCTBVOYWQDRTTQ-MZXGQXEMSA-N. The full InChI is InChI=1S/C43H87NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-32-35-38-43(47)44-41(39-45)42(46)37-34-31-28-26-25-27-30-33-36-40(3)5-2/h40-42,45-46H,4-39H2,1-3H3,(H,44,47)/t40?,41-,42+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide?
N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]hexacosanamide has a molecular weight of 666.17 g/mol, XLogP of 13.15, 39 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-14-methylhexadecan-2-yl]hexacosanamide is sourced from PubChem (CID 118797954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).