ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate

C38H75NO6 — CID 10580001

IUPACethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C38H75NO6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(40)39-36(38(42)44-7-3)37(41)34(45-33-43-4)31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,36-37,41H,5-33H2,1-4H3,(H,39,40)/t34-,36+,37+/m0/s1
InChIKeyDJAQZCWEFJHYDT-BSVYQLSHSA-N
MW642.02 g/mol
LogP9.96
Rot. Bonds35

About ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate

ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate (PubChem CID 10580001) has the molecular formula C38H75NO6 and a molecular weight of 642.02 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
PubChem CID10580001
Molecular FormulaC38H75NO6
Molecular Weight642.02 g/mol
Exact Mass641.56
IUPAC Nameethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)[C@H](CCCCCCCCCCCCCC)OCOC
InChIInChI=1S/C38H75NO6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(40)39-36(38(42)44-7-3)37(41)34(45-33-43-4)31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,36-37,41H,5-33H2,1-4H3,(H,39,40)/t34-,36+,37+/m0/s1
InChIKeyDJAQZCWEFJHYDT-BSVYQLSHSA-N
XLogP9.96
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.02
LogP ≤ 59.96
H-Bond Donors ≤ 52
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

ethyl (2R,3S,4R)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate
CID 10556130
ethyl (2R,3S,4R)-4-fluoro-3-hydroxy-2-(octanoylamino)octadecanoate
CID 102050071
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
ethyl (2S)-6-amino-2-(tetradecanoylamino)hexanoate
CID 87749566
(2R,3R)-3-(methoxymethoxy)octadecan-2-ol
CID 102259146
(4R,5R)-4-hydroxy-N-methoxy-5-(methoxymethoxy)-N-methylheptadecanamide
CID 11463425
ethyl (4S)-4-(methoxymethoxy)octadecanoate
CID 71567301
N-[(2S,3R)-1-hydroxy-3-methoxyhexadecan-2-yl]hexadecanamide
CID 139554578
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
ethyl (2S,3R,4S)-2-acetamido-4-fluoro-3-hydroxyoctadecanoate
CID 102050064
N-(1,3-dihydroxypropyl)heptanamide
CID 130176524

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate?
The IUPAC name of ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate (CID 10580001) is ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate.
What is the SMILES notation for ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate?
The canonical SMILES for ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)[C@H](CCCCCCCCCCCCCC)OCOC.
What is the InChIKey of ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate?
The InChIKey is DJAQZCWEFJHYDT-BSVYQLSHSA-N. The full InChI is InChI=1S/C38H75NO6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-35(40)39-36(38(42)44-7-3)37(41)34(45-33-43-4)31-29-27-25-23-21-19-17-15-13-11-9-6-2/h34,36-37,41H,5-33H2,1-4H3,(H,39,40)/t34-,36+,37+/m0/s1.
What are the key properties of ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate?
ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate has a molecular weight of 642.02 g/mol, XLogP of 9.96, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-2-(hexadecanoylamino)-3-hydroxy-4-(methoxymethoxy)octadecanoate is sourced from PubChem (CID 10580001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).