N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide

C34H69NO5 — CID 163030543

IUPACN-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(38)35-30(29-36)33(39)34(40)31(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,33-34,36-37,39-40H,3-29H2,1-2H3,(H,35,38)/t30-,31-,33+,34-/m1/s1
InChIKeyZMQRUGJRPFLTGX-JOONGHOPSA-N
MW571.93 g/mol
LogP7.73
Rot. Bonds31

About N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide

N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide (PubChem CID 163030543) has the molecular formula C34H69NO5 and a molecular weight of 571.93 g/mol. Its IUPAC name is N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide
PubChem CID163030543
Molecular FormulaC34H69NO5
Molecular Weight571.93 g/mol
Exact Mass571.52
IUPAC NameN-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(38)35-30(29-36)33(39)34(40)31(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,33-34,36-37,39-40H,3-29H2,1-2H3,(H,35,38)/t30-,31-,33+,34-/m1/s1
InChIKeyZMQRUGJRPFLTGX-JOONGHOPSA-N
XLogP7.73
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.93
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ceramide 3
CID 9898642
Ceramide NG
CID 5283573
Hydroxypalmitoyl Sphinganine
CID 9959390
Ceramide AP
CID 44625889
N-(hexadecanoyl)-sphinganine
CID 5283572
C20 Dihydroceramide
CID 5283574
N-(docosanoyl)-sphinganine
CID 5283575
Caprooyl Phytosphingosine
CID 10251295
Cer(d18:0/26:0)
CID 644245
N-tetracosanoylsphinganine
CID 5283577
N-(docosanoyl)-4R-hydroxysphinganine
CID 5322153
N-hexacosanoylphytosphingosine
CID 10417280

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide?
The IUPAC name of N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide (CID 163030543) is N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide?
The InChIKey is ZMQRUGJRPFLTGX-JOONGHOPSA-N. The full InChI is InChI=1S/C34H69NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(38)35-30(29-36)33(39)34(40)31(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,33-34,36-37,39-40H,3-29H2,1-2H3,(H,35,38)/t30-,31-,33+,34-/m1/s1.
What are the key properties of N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide?
N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide has a molecular weight of 571.93 g/mol, XLogP of 7.73, 31 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4R,5R)-1,3,4,5-tetrahydroxyoctadecan-2-yl]hexadecanamide is sourced from PubChem (CID 163030543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).