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

C18H37NO7 — CID 118130604

IUPAC[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCC
InChIInChI=1S/C18H37NO7/c1-3-5-6-7-8-9-11-19(26-16(23)10-4-2)12-14(21)17(24)18(25)15(22)13-20/h14-15,17-18,20-22,24-25H,3-13H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyBRMFEHXRHLRYTM-BURFUSLBSA-N
MW379.49 g/mol
LogP0.34
Rot. Bonds16

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

[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate (PubChem CID 118130604) has the molecular formula C18H37NO7 and a molecular weight of 379.49 g/mol. Its IUPAC name is [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate.

Molecular Properties

Compound Name[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
PubChem CID118130604
Molecular FormulaC18H37NO7
Molecular Weight379.49 g/mol
Exact Mass379.26
IUPAC Name[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate
SMILESCCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCC
InChIInChI=1S/C18H37NO7/c1-3-5-6-7-8-9-11-19(26-16(23)10-4-2)12-14(21)17(24)18(25)15(22)13-20/h14-15,17-18,20-22,24-25H,3-13H2,1-2H3/t14-,15+,17+,18+/m0/s1
InChIKeyBRMFEHXRHLRYTM-BURFUSLBSA-N
XLogP0.34
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.34
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'}

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Related Compounds

[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] acetate
CID 118130603
(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
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
N-methyl-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 95566091
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 3634985
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
N-methyl-N-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
CID 98049415

Frequently Asked Questions

What is the IUPAC name of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate?
The IUPAC name of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate (CID 118130604) is [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate.
What is the SMILES notation for [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate?
The canonical SMILES for [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate is CCCCCCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)OC(=O)CCC.
What is the InChIKey of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate?
The InChIKey is BRMFEHXRHLRYTM-BURFUSLBSA-N. The full InChI is InChI=1S/C18H37NO7/c1-3-5-6-7-8-9-11-19(26-16(23)10-4-2)12-14(21)17(24)18(25)15(22)13-20/h14-15,17-18,20-22,24-25H,3-13H2,1-2H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of [octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate?
[octyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino] butanoate has a molecular weight of 379.49 g/mol, XLogP of 0.34, 16 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] butanoate is sourced from PubChem (CID 118130604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).