(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

C54H60F6N4O14 — CID 162157522

IUPAC(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1.CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N2O8.C26H29F3N2O6/c1-3-16-9-11-17(12-10-16)13-19-24(28(29,30)31)33(14-18-7-5-4-6-8-18)32-25(19)41-26-23(36)22(35)21(34)20(40-26)15-39-27(37)38-2;1-2-15-8-10-16(11-9-15)12-18-23(26(27,28)29)31(13-17-6-4-3-5-7-17)30-24(18)37-25-22(35)21(34)20(33)19(14-32)36-25/h4-12,20-23,26,34-36H,3,13-15H2,1-2H3;3-11,19-22,25,32-35H,2,12-14H2,1H3/t20-,21-,22+,23-,26+;19-,20-,21+,22-,25+/m11/s1
InChIKeyZMAJLGVREWYPHD-PKFWFKFASA-N
MW1103.08 g/mol
LogP5.35
Rot. Bonds17

About (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate

(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (PubChem CID 162157522) has the molecular formula C54H60F6N4O14 and a molecular weight of 1103.08 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
PubChem CID162157522
Molecular FormulaC54H60F6N4O14
Molecular Weight1103.08 g/mol
Exact Mass1102.40
IUPAC Name(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
SMILESCCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1.CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N2O8.C26H29F3N2O6/c1-3-16-9-11-17(12-10-16)13-19-24(28(29,30)31)33(14-18-7-5-4-6-8-18)32-25(19)41-26-23(36)22(35)21(34)20(40-26)15-39-27(37)38-2;1-2-15-8-10-16(11-9-15)12-18-23(26(27,28)29)31(13-17-6-4-3-5-7-17)30-24(18)37-25-22(35)21(34)20(33)19(14-32)36-25/h4-12,20-23,26,34-36H,3,13-15H2,1-2H3;3-11,19-22,25,32-35H,2,12-14H2,1H3/t20-,21-,22+,23-,26+;19-,20-,21+,22-,25+/m11/s1
InChIKeyZMAJLGVREWYPHD-PKFWFKFASA-N
XLogP5.35
TPSA249.70 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.08
LogP ≤ 55.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hydroxyacetate
CID 70904699
(2S,3R,4S,5S,6R)-2-[1-cyclopentyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10228778
(3S)-6-[4-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 142823019
[6-[1-cyclobutyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3-hydroperoxy-5-hydroxyoxan-2-yl]methyl methyl carbonate
CID 162549481
(2S,3R,4S,5S,6R)-2-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[4-[(3-fluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate;methyl carbonochloridate
CID 159348821
methyl [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxyoxan-2-yl]methyl carbonate
CID 91542285
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl propan-2-yl carbonate
CID 10142075
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 23543162
[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11341115
[(2R,3S,4S,5R,6S)-6-[[3-[(4-ethylphenyl)methyl]-1H-indol-4-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 11476955
[(3S,4S,5R,6S)-6-[4-[(4-bromo-3-fluorophenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate
CID 143401149
ethyl [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl carbonate
CID 59713376

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate (CID 162157522) is (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1.CCc1ccc(Cc2c(O[C@@H]3O[C@H](COC(=O)OC)[C@@H](O)[C@H](O)[C@H]3O)nn(Cc3ccccc3)c2C(F)(F)F)cc1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
The InChIKey is ZMAJLGVREWYPHD-PKFWFKFASA-N. The full InChI is InChI=1S/C28H31F3N2O8.C26H29F3N2O6/c1-3-16-9-11-17(12-10-16)13-19-24(28(29,30)31)33(14-18-7-5-4-6-8-18)32-25(19)41-26-23(36)22(35)21(34)20(40-26)15-39-27(37)38-2;1-2-15-8-10-16(11-9-15)12-18-23(26(27,28)29)31(13-17-6-4-3-5-7-17)30-24(18)37-25-22(35)21(34)20(33)19(14-32)36-25/h4-12,20-23,26,34-36H,3,13-15H2,1-2H3;3-11,19-22,25,32-35H,2,12-14H2,1H3/t20-,21-,22+,23-,26+;19-,20-,21+,22-,25+/m11/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate?
(2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate has a molecular weight of 1103.08 g/mol, XLogP of 5.35, 17 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3S,4S,5R,6S)-6-[1-benzyl-4-[(4-ethylphenyl)methyl]-5-(trifluoromethyl)pyrazol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl methyl carbonate is sourced from PubChem (CID 162157522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).