[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate

C39H46N2O19 — CID 124893055

IUPAC[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@H](Oc2c(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3NC(C)=O)ccc3ccccc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H46N2O19/c1-17(42)40-30-35(55-23(7)48)33(53-21(5)46)28(15-51-19(3)44)57-38(30)59-32-26-12-10-9-11-25(26)13-14-27(32)37(50)60-39-31(41-18(2)43)36(56-24(8)49)34(54-22(6)47)29(58-39)16-52-20(4)45/h9-14,28-31,33-36,38-39H,15-16H2,1-8H3,(H,40,42)(H,41,43)/t28-,29-,30+,31+,33+,34-,35-,36+,38+,39+/m1/s1
InChIKeyQCBIZJQQNVQJQQ-GITZQWRSSA-N
MW846.79 g/mol
LogP0.69
Rot. Bonds14

About [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate

[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate (PubChem CID 124893055) has the molecular formula C39H46N2O19 and a molecular weight of 846.79 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
PubChem CID124893055
Molecular FormulaC39H46N2O19
Molecular Weight846.79 g/mol
Exact Mass846.27
IUPAC Name[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
SMILESCC(=O)N[C@@H]1[C@H](Oc2c(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3NC(C)=O)ccc3ccccc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C39H46N2O19/c1-17(42)40-30-35(55-23(7)48)33(53-21(5)46)28(15-51-19(3)44)57-38(30)59-32-26-12-10-9-11-25(26)13-14-27(32)37(50)60-39-31(41-18(2)43)36(56-24(8)49)34(54-22(6)47)29(58-39)16-52-20(4)45/h9-14,28-31,33-36,38-39H,15-16H2,1-8H3,(H,40,42)(H,41,43)/t28-,29-,30+,31+,33+,34-,35-,36+,38+,39+/m1/s1
InChIKeyQCBIZJQQNVQJQQ-GITZQWRSSA-N
XLogP0.69
TPSA269.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.79
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124893056
methyl 1-[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 124759022
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-methylquinoline-4-carboxylate
CID 75507763
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The IUPAC name of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate (CID 124893055) is [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate is CC(=O)N[C@@H]1[C@H](Oc2c(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3NC(C)=O)ccc3ccccc23)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
The InChIKey is QCBIZJQQNVQJQQ-GITZQWRSSA-N. The full InChI is InChI=1S/C39H46N2O19/c1-17(42)40-30-35(55-23(7)48)33(53-21(5)46)28(15-51-19(3)44)57-38(30)59-32-26-12-10-9-11-25(26)13-14-27(32)37(50)60-39-31(41-18(2)43)36(56-24(8)49)34(54-22(6)47)29(58-39)16-52-20(4)45/h9-14,28-31,33-36,38-39H,15-16H2,1-8H3,(H,40,42)(H,41,43)/t28-,29-,30+,31+,33+,34-,35-,36+,38+,39+/m1/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate?
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate has a molecular weight of 846.79 g/mol, XLogP of 0.69, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 1-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 124893055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).