(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide

C14H27NO10 — CID 138649627

IUPAC(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide
SMILESCCNC(=O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C14H27NO10/c1-2-15-13(23)11(22)10(21)12(8(20)4-16)25-14-7(19)3-6(18)9(5-17)24-14/h6-12,14,16-22H,2-5H2,1H3,(H,15,23)/t6-,7-,8-,9-,10-,11-,12-,14+/m0/s1
InChIKeyLYTNAFQHQXCIIV-QSMCGYAPSA-N
MW369.37 g/mol
LogP-4.59
Rot. Bonds9

About (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide

(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide (PubChem CID 138649627) has the molecular formula C14H27NO10 and a molecular weight of 369.37 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide
PubChem CID138649627
Molecular FormulaC14H27NO10
Molecular Weight369.37 g/mol
Exact Mass369.16
IUPAC Name(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide
SMILESCCNC(=O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1O)[C@@H](O)CO
InChIInChI=1S/C14H27NO10/c1-2-15-13(23)11(22)10(21)12(8(20)4-16)25-14-7(19)3-6(18)9(5-17)24-14/h6-12,14,16-22H,2-5H2,1H3,(H,15,23)/t6-,7-,8-,9-,10-,11-,12-,14+/m0/s1
InChIKeyLYTNAFQHQXCIIV-QSMCGYAPSA-N
XLogP-4.59
TPSA189.17 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 5-4.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide with MolForge

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Related Compounds

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-(2-hydroxyethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 101015734
N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 59715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-[8-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]octyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11765973
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-nonadecyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 176616141
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-N-tetradecyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 102021980
N-dodecyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 85323955
(2R,3R,4R,5R)-N-[2-(2-aminoethylamino)ethyl]-4-[(2R,3R,5R,6S)-3,5-dihydroxy-6-(1-hydroxyethenyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
CID 177154512
N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 77418109
(2R,3R,4S,5R)-N-(8-aminooctyl)-2,3,5,6-tetrahydroxy-4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 142036976
2-[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 102037461
2-[[(2S,3R,4S,5S)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl 2-methylprop-2-enoate
CID 102485278
(2R,3R,4R,5R)-N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10529940

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide?
The IUPAC name of (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide (CID 138649627) is (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide?
The canonical SMILES for (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide is CCNC(=O)[C@@H](O)[C@H](O)[C@@H](O[C@H]1O[C@@H](CO)[C@@H](O)C[C@@H]1O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide?
The InChIKey is LYTNAFQHQXCIIV-QSMCGYAPSA-N. The full InChI is InChI=1S/C14H27NO10/c1-2-15-13(23)11(22)10(21)12(8(20)4-16)25-14-7(19)3-6(18)9(5-17)24-14/h6-12,14,16-22H,2-5H2,1H3,(H,15,23)/t6-,7-,8-,9-,10-,11-,12-,14+/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide?
(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide has a molecular weight of 369.37 g/mol, XLogP of -4.59, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide is sourced from PubChem (CID 138649627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).