(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal

C16H31NO5 — CID 87665876

IUPAC(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal
SMILESCCCCCCCCCC(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-12(19)10-14(20)16(22)15(21)13(17)11-18/h11,13-16,20-22H,2-10,17H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyZNGMGKXFTOGUPC-ZJIFWQFVSA-N
MW317.43 g/mol
LogP0.70
Rot. Bonds14

About (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal

(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal (PubChem CID 87665876) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal
PubChem CID87665876
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Name(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal
SMILESCCCCCCCCCC(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O
InChIInChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-12(19)10-14(20)16(22)15(21)13(17)11-18/h11,13-16,20-22H,2-10,17H2,1H3/t13-,14+,15+,16+/m0/s1
InChIKeyZNGMGKXFTOGUPC-ZJIFWQFVSA-N
XLogP0.70
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174767583
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CID 116607784
19-aminooctatriacontane-18,21-dione
CID 163964320
2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid
CID 173363688
2-methylhexadecan-4-one
CID 63411798
formic acid;henicosane-7,12-dione
CID 175044766
11-hydroxynonadecan-9-one
CID 100944351
(2S)-2-hydroxy-4-oxodecanoic acid
CID 54543657
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
4-hydroxytricosan-6-one
CID 131751829
6-hydroxypentacosan-8-one
CID 131751819

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal?
The IUPAC name of (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal (CID 87665876) is (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal.
What is the SMILES notation for (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal?
The canonical SMILES for (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal is CCCCCCCCCC(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O.
What is the InChIKey of (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal?
The InChIKey is ZNGMGKXFTOGUPC-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H31NO5/c1-2-3-4-5-6-7-8-9-12(19)10-14(20)16(22)15(21)13(17)11-18/h11,13-16,20-22H,2-10,17H2,1H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal?
(2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal has a molecular weight of 317.43 g/mol, XLogP of 0.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-amino-3,4,5-trihydroxy-7-oxohexadecanal is sourced from PubChem (CID 87665876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).