(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

C16H35NO11 — CID 122500972

IUPAC(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCOCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H35NO11/c1-28-4-2-3-17(5-9(20)13(24)15(26)11(22)7-18)6-10(21)14(25)16(27)12(23)8-19/h9-16,18-27H,2-8H2,1H3/t9-,10-,11+,12+,13+,14+,15+,16+/m0/s1
InChIKeyMNTQPYFBECNXEC-UBNJRQOFSA-N
MW417.45 g/mol
LogP-5.80
Rot. Bonds16

About (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 122500972) has the molecular formula C16H35NO11 and a molecular weight of 417.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID122500972
Molecular FormulaC16H35NO11
Molecular Weight417.45 g/mol
Exact Mass417.22
IUPAC Name(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
SMILESCOCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H35NO11/c1-28-4-2-3-17(5-9(20)13(24)15(26)11(22)7-18)6-10(21)14(25)16(27)12(23)8-19/h9-16,18-27H,2-8H2,1H3/t9-,10-,11+,12+,13+,14+,15+,16+/m0/s1
InChIKeyMNTQPYFBECNXEC-UBNJRQOFSA-N
XLogP-5.80
TPSA214.77 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500417.45
LogP ≤ 5-5.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(2R,3R,4R,5S)-6-[2-methoxyethyl(3-phenoxypropyl)amino]hexane-1,2,3,4,5-pentol
CID 126497842
(2R,3S)-4-[2-methoxyethyl-[(2S,3R)-2,3,4-trihydroxybutyl]amino]butane-1,2,3-triol
CID 122500925
(2R,3R,4R,5S)-6-[3-aminopropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 139581090
6-[3-aminopropyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 139581095
(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
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexadecanamide
CID 22859448
(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]hexane-1,2,3,4,5-pentol
CID 171850501
(2R,3R,4R,5S)-6-[2-aminoethyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol;dihydrochloride
CID 139580803
(2R,3R,4R,5R)-6-methoxyhexane-1,2,3,4,5-pentol
CID 18653298
(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]hexane-1,2,3,4,5-pentol
CID 171850569
N-(3-methoxypropyl)-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octadec-9-enamide
CID 54303731
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol (CID 122500972) is (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is COCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is MNTQPYFBECNXEC-UBNJRQOFSA-N. The full InChI is InChI=1S/C16H35NO11/c1-28-4-2-3-17(5-9(20)13(24)15(26)11(22)7-18)6-10(21)14(25)16(27)12(23)8-19/h9-16,18-27H,2-8H2,1H3/t9-,10-,11+,12+,13+,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 417.45 g/mol, XLogP of -5.80, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[3-methoxypropyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 122500972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).