34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide

C52H105NO5 — CID 170583361

IUPAC34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C52H105NO5/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-50(56)52(58)49(48-55)53-51(57)46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-54/h49-50,52,54-56,58H,2-48H2,1H3,(H,53,57)/t49-,50?,52+/m1/s1
InChIKeyBJWBZPSHYGVEKV-BROXDJSISA-N
MW824.41 g/mol
LogP14.75
Rot. Bonds50

About 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide

34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide (PubChem CID 170583361) has the molecular formula C52H105NO5 and a molecular weight of 824.41 g/mol. Its IUPAC name is 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide.

Molecular Properties

Compound Name34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide
PubChem CID170583361
Molecular FormulaC52H105NO5
Molecular Weight824.41 g/mol
Exact Mass823.80
IUPAC Name34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C52H105NO5/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-50(56)52(58)49(48-55)53-51(57)46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-54/h49-50,52,54-56,58H,2-48H2,1H3,(H,53,57)/t49-,50?,52+/m1/s1
InChIKeyBJWBZPSHYGVEKV-BROXDJSISA-N
XLogP14.75
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.41
LogP ≤ 514.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide with MolForge

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Related Compounds

30-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanamide
CID 138319378
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937
N-(1,3,4-trihydroxyoctacosan-2-yl)tetracontanamide
CID 138126539
N-(1,3,4-trihydroxyheptadecan-2-yl)tetracosanamide
CID 138280089
N-(1,3,4-trihydroxydocosan-2-yl)tricosanamide
CID 138254129
N-(1,3,4-trihydroxyheptacosan-2-yl)tricosanamide
CID 138236790
N-(1,3,4-trihydroxytetradecan-2-yl)tetratriacontanamide
CID 138239368

Frequently Asked Questions

What is the IUPAC name of 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide?
The IUPAC name of 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide (CID 170583361) is 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide.
What is the SMILES notation for 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide?
The canonical SMILES for 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide is CCCCCCCCCCCCCCC(O)[C@@H](O)[C@@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide?
The InChIKey is BJWBZPSHYGVEKV-BROXDJSISA-N. The full InChI is InChI=1S/C52H105NO5/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-50(56)52(58)49(48-55)53-51(57)46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-54/h49-50,52,54-56,58H,2-48H2,1H3,(H,53,57)/t49-,50?,52+/m1/s1.
What are the key properties of 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide?
34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide has a molecular weight of 824.41 g/mol, XLogP of 14.75, 50 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 34-hydroxy-N-[(2R,3S)-1,3,4-trihydroxyoctadecan-2-yl]tetratriacontanamide is sourced from PubChem (CID 170583361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).