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

C44H43FN2O12 — CID 70994910

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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)NC(=O)N4c4ccccc4)c(O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H43FN2O12/c1-24(48)55-23-38-41(56-25(2)49)43(58-27(4)51)42(57-26(3)50)40(59-38)30-12-10-28(11-13-30)31-16-19-34(37(53)22-31)39-35(20-21-36(52)29-14-17-32(45)18-15-29)46-44(54)47(39)33-8-6-5-7-9-33/h5-19,22,35,38-43,53H,20-21,23H2,1-4H3,(H,46,54)/t35-,38+,39+,40?,41+,42-,43-/m0/s1
InChIKeyTVMKMOVLEDFBQQ-YWYPMVTJSA-N
MW810.83 g/mol
LogP6.30
Rot. Bonds13

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

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 70994910) has the molecular formula C44H43FN2O12 and a molecular weight of 810.83 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate
PubChem CID70994910
Molecular FormulaC44H43FN2O12
Molecular Weight810.83 g/mol
Exact Mass810.28
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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)NC(=O)N4c4ccccc4)c(O)c3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H43FN2O12/c1-24(48)55-23-38-41(56-25(2)49)43(58-27(4)51)42(57-26(3)50)40(59-38)30-12-10-28(11-13-30)31-16-19-34(37(53)22-31)39-35(20-21-36(52)29-14-17-32(45)18-15-29)46-44(54)47(39)33-8-6-5-7-9-33/h5-19,22,35,38-43,53H,20-21,23H2,1-4H3,(H,46,54)/t35-,38+,39+,40?,41+,42-,43-/m0/s1
InChIKeyTVMKMOVLEDFBQQ-YWYPMVTJSA-N
XLogP6.30
TPSA184.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.83
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate (CID 70994910) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-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)NC(=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,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
The InChIKey is TVMKMOVLEDFBQQ-YWYPMVTJSA-N. The full InChI is InChI=1S/C44H43FN2O12/c1-24(48)55-23-38-41(56-25(2)49)43(58-27(4)51)42(57-26(3)50)40(59-38)30-12-10-28(11-13-30)31-16-19-34(37(53)22-31)39-35(20-21-36(52)29-14-17-32(45)18-15-29)46-44(54)47(39)33-8-6-5-7-9-33/h5-19,22,35,38-43,53H,20-21,23H2,1-4H3,(H,46,54)/t35-,38+,39+,40?,41+,42-,43-/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 810.83 g/mol, XLogP of 6.30, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[(4R,5S)-5-[3-(4-fluorophenyl)-3-oxopropyl]-2-oxo-3-phenylimidazolidin-4-yl]-3-hydroxyphenyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 70994910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).