[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate

C16H33NO7 — CID 118130603

IUPAC[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(C)=O
InChIInChI=1S/C16H33NO7/c1-3-4-5-6-7-8-9-17(24-12(2)19)10-13(20)15(22)16(23)14(21)11-18/h13-16,18,20-23H,3-11H2,1-2H3/t13-,14+,15+,16+/m0/s1
InChIKeyYSVDJYZJWJUAIK-ZJIFWQFVSA-N
MW351.44 g/mol
LogP-0.44
Rot. Bonds14

About [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate

[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate (PubChem CID 118130603) has the molecular formula C16H33NO7 and a molecular weight of 351.44 g/mol. Its IUPAC name is [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate.

Molecular Properties

Compound Name[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
PubChem CID118130603
Molecular FormulaC16H33NO7
Molecular Weight351.44 g/mol
Exact Mass351.23
IUPAC Name[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(C)=O
InChIInChI=1S/C16H33NO7/c1-3-4-5-6-7-8-9-17(24-12(2)19)10-13(20)15(22)16(23)14(21)11-18/h13-16,18,20-23H,3-11H2,1-2H3/t13-,14+,15+,16+/m0/s1
InChIKeyYSVDJYZJWJUAIK-ZJIFWQFVSA-N
XLogP-0.44
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
CID 118130604
(2R,3R,4R,5S)-6-[octadecyl-[6-[octadecyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexyl]amino]hexane-1,2,3,4,5-pentol
CID 101236123
(2R,3S,4R,5R)-6-[heptadecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10478004
6-[methyl(undecyl)amino]hexane-1,2,3,4,5-pentol
CID 72549336
(2R,3S,4R,5R)-6-[dodecyl(methyl)amino]hexane-1,2,3,4,5-pentol
CID 10316673
N-octyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
CID 18649780
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 3634985
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-methyl-N-octadecylhexanamide
CID 15143245
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]decanamide
CID 95566073
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 15775348
N-methyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide
CID 95566078

Frequently Asked Questions

What is the IUPAC name of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate?
The IUPAC name of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate (CID 118130603) is [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate.
What is the SMILES notation for [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate?
The canonical SMILES for [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate is CCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(C)=O.
What is the InChIKey of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate?
The InChIKey is YSVDJYZJWJUAIK-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H33NO7/c1-3-4-5-6-7-8-9-17(24-12(2)19)10-13(20)15(22)16(23)14(21)11-18/h13-16,18,20-23H,3-11H2,1-2H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate?
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate has a molecular weight of 351.44 g/mol, XLogP of -0.44, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate is sourced from PubChem (CID 118130603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).