[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C47H53Cl3N2O13S — CID 101231970

IUPAC[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@@](N)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)[C@H]1OC(C)=O
InChIInChI=1S/C47H53Cl3N2O13S/c1-29-19-21-35(22-20-29)66-44-47(51,52-45(56)61-28-46(48,49)50)42(40(62-31(3)54)37(64-44)27-58-30(2)53)65-43-38(55)41(60-25-34-17-11-6-12-18-34)39(59-24-33-15-9-5-10-16-33)36(63-43)26-57-23-32-13-7-4-8-14-32/h4-22,36-44,55H,23-28,51H2,1-3H3,(H,52,56)/t36-,37-,38-,39+,40+,41-,42+,43+,44+,47+/m1/s1
InChIKeyBOEJNVICTQDVSB-IOLNLSEPSA-N
MW992.37 g/mol
LogP6.92
Rot. Bonds19

About [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 101231970) has the molecular formula C47H53Cl3N2O13S and a molecular weight of 992.37 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID101231970
Molecular FormulaC47H53Cl3N2O13S
Molecular Weight992.37 g/mol
Exact Mass990.23
IUPAC Name[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@@](N)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)[C@H]1OC(C)=O
InChIInChI=1S/C47H53Cl3N2O13S/c1-29-19-21-35(22-20-29)66-44-47(51,52-45(56)61-28-46(48,49)50)42(40(62-31(3)54)37(64-44)27-58-30(2)53)65-43-38(55)41(60-25-34-17-11-6-12-18-34)39(59-24-33-15-9-5-10-16-33)36(63-43)26-57-23-32-13-7-4-8-14-32/h4-22,36-44,55H,23-28,51H2,1-3H3,(H,52,56)/t36-,37-,38-,39+,40+,41-,42+,43+,44+,47+/m1/s1
InChIKeyBOEJNVICTQDVSB-IOLNLSEPSA-N
XLogP6.92
TPSA192.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.37
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 101216505
[(2S,3R,4R,5S,6R)-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
CID 11114616
[(2S,3R,4S,5R)-2-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 101066091
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908829
[(2R,3R,4S,5R,6S)-4-hydroxy-6-(4-methylphenyl)sulfanyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11762932
[3,5-diacetyloxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 78160303
[(2R,3S,4S,5R,6S)-3-acetyloxy-6-(4-methylphenyl)sulfanyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102308420
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 171122306
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10908501
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-carbamoyloxy-6-[(2S,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10996542

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 101231970) is [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@@](N)(NC(=O)OCC(Cl)(Cl)Cl)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is BOEJNVICTQDVSB-IOLNLSEPSA-N. The full InChI is InChI=1S/C47H53Cl3N2O13S/c1-29-19-21-35(22-20-29)66-44-47(51,52-45(56)61-28-46(48,49)50)42(40(62-31(3)54)37(64-44)27-58-30(2)53)65-43-38(55)41(60-25-34-17-11-6-12-18-34)39(59-24-33-15-9-5-10-16-33)36(63-43)26-57-23-32-13-7-4-8-14-32/h4-22,36-44,55H,23-28,51H2,1-3H3,(H,52,56)/t36-,37-,38-,39+,40+,41-,42+,43+,44+,47+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 992.37 g/mol, XLogP of 6.92, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-3-acetyloxy-5-amino-4-[(2R,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methylphenyl)sulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 101231970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).