[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

C35H42N2O17 — CID 11400049

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](Oc3ccc4ncccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H42N2O17/c1-16(38)37-28-31(49-21(6)43)29(47-19(4)41)26(14-45-17(2)39)52-34(28)54-32-30(48-20(5)42)27(15-46-18(3)40)53-35(33(32)50-22(7)44)51-24-10-11-25-23(13-24)9-8-12-36-25/h8-13,26-35H,14-15H2,1-7H3,(H,37,38)/t26-,27-,28-,29-,30-,31-,32+,33-,34+,35-/m1/s1
InChIKeyCENLQVHUEYCVIT-BUBSKZDUSA-N
MW762.72 g/mol
LogP0.81
Rot. Bonds13

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11400049) has the molecular formula C35H42N2O17 and a molecular weight of 762.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11400049
Molecular FormulaC35H42N2O17
Molecular Weight762.72 g/mol
Exact Mass762.25
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](Oc3ccc4ncccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H42N2O17/c1-16(38)37-28-31(49-21(6)43)29(47-19(4)41)26(14-45-17(2)39)52-34(28)54-32-30(48-20(5)42)27(15-46-18(3)40)53-35(33(32)50-22(7)44)51-24-10-11-25-23(13-24)9-8-12-36-25/h8-13,26-35H,14-15H2,1-7H3,(H,37,38)/t26-,27-,28-,29-,30-,31-,32+,33-,34+,35-/m1/s1
InChIKeyCENLQVHUEYCVIT-BUBSKZDUSA-N
XLogP0.81
TPSA236.71 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.72
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680
[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6S)-3-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methyl-4-(3,4,5-tribenzoyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4-acetyloxy-6-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-2-(4-methoxyphenoxy)-6-methyloxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 177402689
[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163150886
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate
CID 124762650
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2R,3R,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-fluorooxan-2-yl]oxy-3,5-diacetyloxy-6-(naphthalen-2-ylmethoxy)oxan-2-yl]methyl acetate
CID 11764072
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 11400049) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](OC(C)=O)[C@H](Oc3ccc4ncccc4c3)O[C@H](COC(C)=O)[C@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is CENLQVHUEYCVIT-BUBSKZDUSA-N. The full InChI is InChI=1S/C35H42N2O17/c1-16(38)37-28-31(49-21(6)43)29(47-19(4)41)26(14-45-17(2)39)52-34(28)54-32-30(48-20(5)42)27(15-46-18(3)40)53-35(33(32)50-22(7)44)51-24-10-11-25-23(13-24)9-8-12-36-25/h8-13,26-35H,14-15H2,1-7H3,(H,37,38)/t26-,27-,28-,29-,30-,31-,32+,33-,34+,35-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 762.72 g/mol, XLogP of 0.81, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-quinolin-6-yloxyoxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11400049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).