[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C26H36ClNO16 — CID 169436527

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl
InChIInChI=1S/C26H36ClNO16/c1-10(29)28-19-22(20(38-13(4)32)17(42-25(19)27)8-36-11(2)30)44-26-24(41-16(7)35)23(40-15(6)34)21(39-14(5)33)18(43-26)9-37-12(3)31/h17-26H,8-9H2,1-7H3,(H,28,29)/t17-,18-,19-,20-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyCUDKECKUZKCNJP-GNIOKVDUSA-N
MW654.02 g/mol
LogP-0.58
Rot. Bonds11

About [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 169436527) has the molecular formula C26H36ClNO16 and a molecular weight of 654.02 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID169436527
Molecular FormulaC26H36ClNO16
Molecular Weight654.02 g/mol
Exact Mass653.17
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl
InChIInChI=1S/C26H36ClNO16/c1-10(29)28-19-22(20(38-13(4)32)17(42-25(19)27)8-36-11(2)30)44-26-24(41-16(7)35)23(40-15(6)34)21(39-14(5)33)18(43-26)9-37-12(3)31/h17-26H,8-9H2,1-7H3,(H,28,29)/t17-,18-,19-,20-,21+,22-,23+,24-,25+,26+/m1/s1
InChIKeyCUDKECKUZKCNJP-GNIOKVDUSA-N
XLogP-0.58
TPSA214.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.02
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 169436527) is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H]1Cl.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is CUDKECKUZKCNJP-GNIOKVDUSA-N. The full InChI is InChI=1S/C26H36ClNO16/c1-10(29)28-19-22(20(38-13(4)32)17(42-25(19)27)8-36-11(2)30)44-26-24(41-16(7)35)23(40-15(6)34)21(39-14(5)33)18(43-26)9-37-12(3)31/h17-26H,8-9H2,1-7H3,(H,28,29)/t17-,18-,19-,20-,21+,22-,23+,24-,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 654.02 g/mol, XLogP of -0.58, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 169436527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).