[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate

C42H37NO9Se — CID 101216186

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate
SMILESCN(C)c1ccc([Se][C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C42H37NO9Se/c1-43(2)32-23-25-33(26-24-32)53-42-37(52-41(47)31-21-13-6-14-22-31)36(51-40(46)30-19-11-5-12-20-30)35(50-39(45)29-17-9-4-10-18-29)34(49-42)27-48-38(44)28-15-7-3-8-16-28/h3-26,34-37,42H,27H2,1-2H3/t34-,35-,36+,37-,42+/m1/s1
InChIKeyLXMJHJVHRNYGJL-IQEGRXIQSA-N
MW778.72 g/mol
LogP5.34
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate (PubChem CID 101216186) has the molecular formula C42H37NO9Se and a molecular weight of 778.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate
PubChem CID101216186
Molecular FormulaC42H37NO9Se
Molecular Weight778.72 g/mol
Exact Mass779.16
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate
SMILESCN(C)c1ccc([Se][C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C42H37NO9Se/c1-43(2)32-23-25-33(26-24-32)53-42-37(52-41(47)31-21-13-6-14-22-31)36(51-40(46)30-19-11-5-12-20-30)35(50-39(45)29-17-9-4-10-18-29)34(49-42)27-48-38(44)28-15-7-3-8-16-28/h3-26,34-37,42H,27H2,1-2H3/t34-,35-,36+,37-,42+/m1/s1
InChIKeyLXMJHJVHRNYGJL-IQEGRXIQSA-N
XLogP5.34
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.72
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)selanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101163501
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-phenylmethoxy-6-phenylselanyloxan-2-yl]methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101094053
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 59760908

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate (CID 101216186) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate is CN(C)c1ccc([Se][C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate?
The InChIKey is LXMJHJVHRNYGJL-IQEGRXIQSA-N. The full InChI is InChI=1S/C42H37NO9Se/c1-43(2)32-23-25-33(26-24-32)53-42-37(52-41(47)31-21-13-6-14-22-31)36(51-40(46)30-19-11-5-12-20-30)35(50-39(45)29-17-9-4-10-18-29)34(49-42)27-48-38(44)28-15-7-3-8-16-28/h3-26,34-37,42H,27H2,1-2H3/t34-,35-,36+,37-,42+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate has a molecular weight of 778.72 g/mol, XLogP of 5.34, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[4-(dimethylamino)phenyl]selanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 101216186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).