(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide

C31H55NO6 — CID 142703859

IUPAC(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](COCc1ccc(OC)cc1)C(=O)NOC(C)(C)C
InChIInChI=1S/C31H55NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)29(34)27(30(35)32-38-31(2,3)4)24-37-23-25-19-21-26(36-5)22-20-25/h19-22,27-29,33-34H,6-18,23-24H2,1-5H3,(H,32,35)/t27-,28-,29-/m0/s1
InChIKeySAZWXQSNHFZFLF-AWCRTANDSA-N
MW537.78 g/mol
LogP6.49
Rot. Bonds22

About (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide

(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide (PubChem CID 142703859) has the molecular formula C31H55NO6 and a molecular weight of 537.78 g/mol. Its IUPAC name is (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide.

Molecular Properties

Compound Name(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide
PubChem CID142703859
Molecular FormulaC31H55NO6
Molecular Weight537.78 g/mol
Exact Mass537.40
IUPAC Name(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](COCc1ccc(OC)cc1)C(=O)NOC(C)(C)C
InChIInChI=1S/C31H55NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)29(34)27(30(35)32-38-31(2,3)4)24-37-23-25-19-21-26(36-5)22-20-25/h19-22,27-29,33-34H,6-18,23-24H2,1-5H3,(H,32,35)/t27-,28-,29-/m0/s1
InChIKeySAZWXQSNHFZFLF-AWCRTANDSA-N
XLogP6.49
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The IUPAC name of (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide (CID 142703859) is (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide.
What is the SMILES notation for (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The canonical SMILES for (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide is CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](COCc1ccc(OC)cc1)C(=O)NOC(C)(C)C.
What is the InChIKey of (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
The InChIKey is SAZWXQSNHFZFLF-AWCRTANDSA-N. The full InChI is InChI=1S/C31H55NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)29(34)27(30(35)32-38-31(2,3)4)24-37-23-25-19-21-26(36-5)22-20-25/h19-22,27-29,33-34H,6-18,23-24H2,1-5H3,(H,32,35)/t27-,28-,29-/m0/s1.
What are the key properties of (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide?
(2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide has a molecular weight of 537.78 g/mol, XLogP of 6.49, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3,4-dihydroxy-2-[(4-methoxyphenyl)methoxymethyl]-N-[(2-methylpropan-2-yl)oxy]octadecanamide is sourced from PubChem (CID 142703859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).