[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

C47H51NO16 — CID 102303669

IUPAC[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C47H51NO16/c1-29(49)55-27-37-39(41(59-30(2)50)43(60-31(3)51)45(54-4)61-37)63-46-42(64-47(53)48-35-23-15-8-16-24-35)40(57-26-33-19-11-6-12-20-33)38(56-25-32-17-9-5-10-18-32)36(62-46)28-58-44(52)34-21-13-7-14-22-34/h5-24,36-43,45-46H,25-28H2,1-4H3,(H,48,53)/t36-,37-,38-,39-,40+,41+,42-,43-,45+,46+/m1/s1
InChIKeyJCLBVSJYTZGLEW-OSSCIGPXSA-N
MW885.92 g/mol
LogP5.54
Rot. Bonds18

About [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 102303669) has the molecular formula C47H51NO16 and a molecular weight of 885.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
PubChem CID102303669
Molecular FormulaC47H51NO16
Molecular Weight885.92 g/mol
Exact Mass885.32
IUPAC Name[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C47H51NO16/c1-29(49)55-27-37-39(41(59-30(2)50)43(60-31(3)51)45(54-4)61-37)63-46-42(64-47(53)48-35-23-15-8-16-24-35)40(57-26-33-19-11-6-12-20-33)38(56-25-32-17-9-5-10-18-32)36(62-46)28-58-44(52)34-21-13-7-14-22-34/h5-24,36-43,45-46H,25-28H2,1-4H3,(H,48,53)/t36-,37-,38-,39-,40+,41+,42-,43-,45+,46+/m1/s1
InChIKeyJCLBVSJYTZGLEW-OSSCIGPXSA-N
XLogP5.54
TPSA198.91 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.92
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S)-6-[(2S,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 100984999
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5R)-5-[(2S,3S,4R,5R)-5-(benzoyloxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 46895699
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5S,6R)-4,5-bis(phenylmethoxy)-3,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101470707
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14332252

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 102303669) is [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)Nc2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
The InChIKey is JCLBVSJYTZGLEW-OSSCIGPXSA-N. The full InChI is InChI=1S/C47H51NO16/c1-29(49)55-27-37-39(41(59-30(2)50)43(60-31(3)51)45(54-4)61-37)63-46-42(64-47(53)48-35-23-15-8-16-24-35)40(57-26-33-19-11-6-12-20-33)38(56-25-32-17-9-5-10-18-32)36(62-46)28-58-44(52)34-21-13-7-14-22-34/h5-24,36-43,45-46H,25-28H2,1-4H3,(H,48,53)/t36-,37-,38-,39-,40+,41+,42-,43-,45+,46+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 885.92 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxy-5-(phenylcarbamoyloxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102303669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).