[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate

C63H65NO15S — CID 139255499

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C63H65NO15S/c1-42(65)70-41-53-55(76-43(2)66)56(77-44(3)67)54(64-80(68,69)52-34-33-50-31-19-20-32-51(50)35-52)63(78-53)79-62-60(74-39-48-27-15-7-16-28-48)58(72-37-46-23-11-5-12-24-46)57(71-36-45-21-9-4-10-22-45)59(73-38-47-25-13-6-14-26-47)61(62)75-40-49-29-17-8-18-30-49/h4-35,53-64H,36-41H2,1-3H3/t53-,54-,55-,56-,57?,58-,59+,60-,61+,62?,63-/m1/s1
InChIKeyHWJIEJIMYKLRNW-JSHASNOQSA-N
MW1108.27 g/mol
LogP8.96
Rot. Bonds24

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate (PubChem CID 139255499) has the molecular formula C63H65NO15S and a molecular weight of 1108.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
PubChem CID139255499
Molecular FormulaC63H65NO15S
Molecular Weight1108.27 g/mol
Exact Mass1107.41
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C63H65NO15S/c1-42(65)70-41-53-55(76-43(2)66)56(77-44(3)67)54(64-80(68,69)52-34-33-50-31-19-20-32-51(50)35-52)63(78-53)79-62-60(74-39-48-27-15-7-16-28-48)58(72-37-46-23-11-5-12-24-46)57(71-36-45-21-9-4-10-22-45)59(73-38-47-25-13-6-14-26-47)61(62)75-40-49-29-17-8-18-30-49/h4-35,53-64H,36-41H2,1-3H3/t53-,54-,55-,56-,57?,58-,59+,60-,61+,62?,63-/m1/s1
InChIKeyHWJIEJIMYKLRNW-JSHASNOQSA-N
XLogP8.96
TPSA189.68 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.27
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate (CID 139255499) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HWJIEJIMYKLRNW-JSHASNOQSA-N. The full InChI is InChI=1S/C63H65NO15S/c1-42(65)70-41-53-55(76-43(2)66)56(77-44(3)67)54(64-80(68,69)52-34-33-50-31-19-20-32-51(50)35-52)63(78-53)79-62-60(74-39-48-27-15-7-16-28-48)58(72-37-46-23-11-5-12-24-46)57(71-36-45-21-9-4-10-22-45)59(73-38-47-25-13-6-14-26-47)61(62)75-40-49-29-17-8-18-30-49/h4-35,53-64H,36-41H2,1-3H3/t53-,54-,55-,56-,57?,58-,59+,60-,61+,62?,63-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1108.27 g/mol, XLogP of 8.96, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(naphthalen-2-ylsulfonylamino)-6-[(2R,3R,5S,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139255499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).