[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate

C53H53Cl3N2O15 — CID 102466047

IUPAC[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C53H53Cl3N2O15/c1-33(59)57-41-45(66-29-35-20-10-4-11-21-35)43(65-28-34-18-8-3-9-19-34)39(70-50(41)64-2)31-68-51-42(58-52(63)69-32-53(54,55)56)46(73-49(62)38-26-16-7-17-27-38)44(72-48(61)37-24-14-6-15-25-37)40(71-51)30-67-47(60)36-22-12-5-13-23-36/h3-27,39-46,50-51H,28-32H2,1-2H3,(H,57,59)(H,58,63)/t39-,40-,41-,42-,43-,44-,45-,46-,50+,51?/m1/s1
InChIKeyVDVTVTOBDWORCD-XRPZKDFJSA-N
MW1064.36 g/mol
LogP7.55
Rot. Bonds20

About [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate (PubChem CID 102466047) has the molecular formula C53H53Cl3N2O15 and a molecular weight of 1064.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
PubChem CID102466047
Molecular FormulaC53H53Cl3N2O15
Molecular Weight1064.36 g/mol
Exact Mass1062.25
IUPAC Name[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C53H53Cl3N2O15/c1-33(59)57-41-45(66-29-35-20-10-4-11-21-35)43(65-28-34-18-8-3-9-19-34)39(70-50(41)64-2)31-68-51-42(58-52(63)69-32-53(54,55)56)46(73-49(62)38-26-16-7-17-27-38)44(72-48(61)37-24-14-6-15-25-37)40(71-51)30-67-47(60)36-22-12-5-13-23-36/h3-27,39-46,50-51H,28-32H2,1-2H3,(H,57,59)(H,58,63)/t39-,40-,41-,42-,43-,44-,45-,46-,50+,51?/m1/s1
InChIKeyVDVTVTOBDWORCD-XRPZKDFJSA-N
XLogP7.55
TPSA201.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.36
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2R,3S,4R,5R,6S)-4-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 11051383
[(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
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(2S,3R,4R,5S,6S)-3,5-diacetamido-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 165343467
[(2R,3R,4R,5S,6S)-5-acetamido-2-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-6-phenylmethoxyoxan-4-yl] benzoate
CID 163073072
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 10605408
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
[(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
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate (CID 102466047) is [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate?
The InChIKey is VDVTVTOBDWORCD-XRPZKDFJSA-N. The full InChI is InChI=1S/C53H53Cl3N2O15/c1-33(59)57-41-45(66-29-35-20-10-4-11-21-35)43(65-28-34-18-8-3-9-19-34)39(70-50(41)64-2)31-68-51-42(58-52(63)69-32-53(54,55)56)46(73-49(62)38-26-16-7-17-27-38)44(72-48(61)37-24-14-6-15-25-37)40(71-51)30-67-47(60)36-22-12-5-13-23-36/h3-27,39-46,50-51H,28-32H2,1-2H3,(H,57,59)(H,58,63)/t39-,40-,41-,42-,43-,44-,45-,46-,50+,51?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate has a molecular weight of 1064.36 g/mol, XLogP of 7.55, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102466047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).