[(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

C50H46Cl3NO16 — CID 11051383

IUPAC[(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
SMILESO=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C50H46Cl3NO16/c51-50(52,53)29-64-49(61)54-37-40(67-44(58)32-20-10-3-11-21-32)39(36(28-62-43(57)31-18-8-2-9-19-31)66-47(37)63-27-30-16-6-1-7-17-30)70-48-42(69-46(60)34-24-14-5-15-25-34)41(38(56)35(26-55)65-48)68-45(59)33-22-12-4-13-23-33/h1-25,35-42,47-48,55-56H,26-29H2,(H,54,61)/t35-,36-,37-,38+,39-,40-,41+,42-,47+,48+/m1/s1
InChIKeyBYBGJROEGHLGOO-WTKFZNQLSA-N
MW1023.27 g/mol
LogP6.39
Rot. Bonds17

About [(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

[(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 (PubChem CID 11051383) has the molecular formula C50H46Cl3NO16 and a molecular weight of 1023.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11051383
Molecular FormulaC50H46Cl3NO16
Molecular Weight1023.27 g/mol
Exact Mass1021.19
IUPAC Name[(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
SMILESO=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C50H46Cl3NO16/c51-50(52,53)29-64-49(61)54-37-40(67-44(58)32-20-10-3-11-21-32)39(36(28-62-43(57)31-18-8-2-9-19-31)66-47(37)63-27-30-16-6-1-7-17-30)70-48-42(69-46(60)34-24-14-5-15-25-34)41(38(56)35(26-55)65-48)68-45(59)33-22-12-4-13-23-33/h1-25,35-42,47-48,55-56H,26-29H2,(H,54,61)/t35-,36-,37-,38+,39-,40-,41+,42-,47+,48+/m1/s1
InChIKeyBYBGJROEGHLGOO-WTKFZNQLSA-N
XLogP6.39
TPSA220.91 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.27
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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,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 with MolForge

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Related Compounds

[(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
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
[(2R,3R,4S,5S,6R)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101078946
[(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
[(3R,4S,6R)-6-[[(6S,8R,8aS)-2,2-dimethyl-6-phenylmethoxy-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate;benzyl N-[(2S,4R,5S)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]carbamate
CID 159342137
[(2S,3R,4S,5R,6R)-3,5,6-tribenzoyloxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 11490912
[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is BYBGJROEGHLGOO-WTKFZNQLSA-N. The full InChI is InChI=1S/C50H46Cl3NO16/c51-50(52,53)29-64-49(61)54-37-40(67-44(58)32-20-10-3-11-21-32)39(36(28-62-43(57)31-18-8-2-9-19-31)66-47(37)63-27-30-16-6-1-7-17-30)70-48-42(69-46(60)34-24-14-5-15-25-34)41(38(56)35(26-55)65-48)68-45(59)33-22-12-4-13-23-33/h1-25,35-42,47-48,55-56H,26-29H2,(H,54,61)/t35-,36-,37-,38+,39-,40-,41+,42-,47+,48+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1023.27 g/mol, XLogP of 6.39, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11051383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).