1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one

C17H35NO6 — CID 144672826

IUPAC1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one
SMILESCCCCCCCCCC(=O)C(C)(O)C(O)C(O)C(O)C(O)CN
InChIInChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-13(20)17(2,24)16(23)15(22)14(21)12(19)11-18/h12,14-16,19,21-24H,3-11,18H2,1-2H3
InChIKeyNJGIPKZVMMSMPO-UHFFFAOYSA-N
MW349.47 g/mol
LogP-0.15
Rot. Bonds14

About 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one

1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one (PubChem CID 144672826) has the molecular formula C17H35NO6 and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one.

Molecular Properties

Compound Name1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one
PubChem CID144672826
Molecular FormulaC17H35NO6
Molecular Weight349.47 g/mol
Exact Mass349.25
IUPAC Name1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one
SMILESCCCCCCCCCC(=O)C(C)(O)C(O)C(O)C(O)C(O)CN
InChIInChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-13(20)17(2,24)16(23)15(22)14(21)12(19)11-18/h12,14-16,19,21-24H,3-11,18H2,1-2H3
InChIKeyNJGIPKZVMMSMPO-UHFFFAOYSA-N
XLogP-0.15
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 5-0.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 129353686
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CID 141154227
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
CID 156637967
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
19-hydroxy-19-(1-hydroxyethyl)heptatriacontane-18,20-dione
CID 143197278
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
2-hydroxy-3-oxo-2-(1,2,3,4-tetrahydroxybutyl)tetradecanoic acid
CID 174513218
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959

Frequently Asked Questions

What is the IUPAC name of 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one?
The IUPAC name of 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one (CID 144672826) is 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one.
What is the SMILES notation for 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one?
The canonical SMILES for 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one is CCCCCCCCCC(=O)C(C)(O)C(O)C(O)C(O)C(O)CN.
What is the InChIKey of 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one?
The InChIKey is NJGIPKZVMMSMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-13(20)17(2,24)16(23)15(22)14(21)12(19)11-18/h12,14-16,19,21-24H,3-11,18H2,1-2H3.
What are the key properties of 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one?
1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one has a molecular weight of 349.47 g/mol, XLogP of -0.15, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one is sourced from PubChem (CID 144672826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).