[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate

C44H42FNO12S — CID 70994904

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2ccc(-c3ccc([C@@H]4[C@@H](CCC(=O)c5ccc(F)cc5)SC(=O)N4c4ccccc4)c(O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H42FNO12S/c1-24(47)54-23-37-41(55-25(2)48)43(57-27(4)50)42(56-26(3)49)40(58-37)30-12-10-28(11-13-30)31-16-19-34(36(52)22-31)39-38(21-20-35(51)29-14-17-32(45)18-15-29)59-44(53)46(39)33-8-6-5-7-9-33/h5-19,22,37-43,52H,20-21,23H2,1-4H3/t37-,38-,39-,40?,41-,42+,43+/m1/s1
InChIKeyFYDKJVFDAXCHCW-QQZGMGBYSA-N
MW827.88 g/mol
LogP7.44
Rot. Bonds13

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 70994904) has the molecular formula C44H42FNO12S and a molecular weight of 827.88 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID70994904
Molecular FormulaC44H42FNO12S
Molecular Weight827.88 g/mol
Exact Mass827.24
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(c2ccc(-c3ccc([C@@H]4[C@@H](CCC(=O)c5ccc(F)cc5)SC(=O)N4c4ccccc4)c(O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H42FNO12S/c1-24(47)54-23-37-41(55-25(2)48)43(57-27(4)50)42(56-26(3)49)40(58-37)30-12-10-28(11-13-30)31-16-19-34(36(52)22-31)39-38(21-20-35(51)29-14-17-32(45)18-15-29)59-44(53)46(39)33-8-6-5-7-9-33/h5-19,22,37-43,52H,20-21,23H2,1-4H3/t37-,38-,39-,40?,41-,42+,43+/m1/s1
InChIKeyFYDKJVFDAXCHCW-QQZGMGBYSA-N
XLogP7.44
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.88
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate (CID 70994904) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(c2ccc(-c3ccc([C@@H]4[C@@H](CCC(=O)c5ccc(F)cc5)SC(=O)N4c4ccccc4)c(O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is FYDKJVFDAXCHCW-QQZGMGBYSA-N. The full InChI is InChI=1S/C44H42FNO12S/c1-24(47)54-23-37-41(55-25(2)48)43(57-27(4)50)42(56-26(3)49)40(58-37)30-12-10-28(11-13-30)31-16-19-34(36(52)22-31)39-38(21-20-35(51)29-14-17-32(45)18-15-29)59-44(53)46(39)33-8-6-5-7-9-33/h5-19,22,37-43,52H,20-21,23H2,1-4H3/t37-,38-,39-,40?,41-,42+,43+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 827.88 g/mol, XLogP of 7.44, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5R)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenyl-1,3-thiazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70994904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).