N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C22H38N2O16 — CID 68716010

IUPACN-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(C(=O)[C@H](NC(C)=O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-6(28)23-11-14(33)12(31)9(4-26)39-18(11)17(36)19(24-7(2)29)22(38,20(37)8(30)3-25)21-16(35)15(34)13(32)10(5-27)40-21/h8-16,18-21,25-27,30-35,37-38H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,18?,19+,20+,21-,22-/m1/s1
InChIKeyMYPPKKWEHGCURP-YXLLHCJFSA-N
MW586.54 g/mol
LogP-8.67
Rot. Bonds11

About N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 68716010) has the molecular formula C22H38N2O16 and a molecular weight of 586.54 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID68716010
Molecular FormulaC22H38N2O16
Molecular Weight586.54 g/mol
Exact Mass586.22
IUPAC NameN-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(C(=O)[C@H](NC(C)=O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H38N2O16/c1-6(28)23-11-14(33)12(31)9(4-26)39-18(11)17(36)19(24-7(2)29)22(38,20(37)8(30)3-25)21-16(35)15(34)13(32)10(5-27)40-21/h8-16,18-21,25-27,30-35,37-38H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,18?,19+,20+,21-,22-/m1/s1
InChIKeyMYPPKKWEHGCURP-YXLLHCJFSA-N
XLogP-8.67
TPSA316.26 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 5-8.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Analyze N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxo-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-2-yl]acetamide
CID 56619494
(2S,3R,4R,5R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexane-1,2,3,4,5,6-hexol
CID 91573212
N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide
CID 139821035
N-[(3R)-2-tert-butyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130402782
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 58911480
N-[(4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 70930767
N-[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 177167947
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58201950
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 68716010) is N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(C(=O)[C@H](NC(C)=O)[C@](O)([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is MYPPKKWEHGCURP-YXLLHCJFSA-N. The full InChI is InChI=1S/C22H38N2O16/c1-6(28)23-11-14(33)12(31)9(4-26)39-18(11)17(36)19(24-7(2)29)22(38,20(37)8(30)3-25)21-16(35)15(34)13(32)10(5-27)40-21/h8-16,18-21,25-27,30-35,37-38H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15+,16-,18?,19+,20+,21-,22-/m1/s1.
What are the key properties of N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 586.54 g/mol, XLogP of -8.67, 11 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-2-[(2R,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanoyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 68716010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).