[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C44H53NO10 — CID 6668098

IUPAC[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C44H53NO10/c1-29(2)41-44(5,6)55-43(51)45(41)42(50)37(24-32-16-9-7-10-17-32)40(54-31(4)47)39(49)25-36(34-20-13-15-30(3)23-34)38(48)21-14-22-52-28-35(26-46)53-27-33-18-11-8-12-19-33/h7-13,15-20,23,25,29,35,37,40-41,46H,14,21-22,24,26-28H2,1-6H3/t35-,37+,40+,41+/m1/s1
InChIKeyDNPIMNGKSPRUEK-OHPOFWTMSA-N
MW755.90 g/mol
LogP6.46
Rot. Bonds20

About [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6668098) has the molecular formula C44H53NO10 and a molecular weight of 755.90 g/mol. Its IUPAC name is [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
PubChem CID6668098
Molecular FormulaC44H53NO10
Molecular Weight755.90 g/mol
Exact Mass755.37
IUPAC Name[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C44H53NO10/c1-29(2)41-44(5,6)55-43(51)45(41)42(50)37(24-32-16-9-7-10-17-32)40(54-31(4)47)39(49)25-36(34-20-13-15-30(3)23-34)38(48)21-14-22-52-28-35(26-46)53-27-33-18-11-8-12-19-33/h7-13,15-20,23,25,29,35,37,40-41,46H,14,21-22,24,26-28H2,1-6H3/t35-,37+,40+,41+/m1/s1
InChIKeyDNPIMNGKSPRUEK-OHPOFWTMSA-N
XLogP6.46
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.90
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6668098) is [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is CC(=O)O[C@H](C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?
The InChIKey is DNPIMNGKSPRUEK-OHPOFWTMSA-N. The full InChI is InChI=1S/C44H53NO10/c1-29(2)41-44(5,6)55-43(51)45(41)42(50)37(24-32-16-9-7-10-17-32)40(54-31(4)47)39(49)25-36(34-20-13-15-30(3)23-34)38(48)21-14-22-52-28-35(26-46)53-27-33-18-11-8-12-19-33/h7-13,15-20,23,25,29,35,37,40-41,46H,14,21-22,24,26-28H2,1-6H3/t35-,37+,40+,41+/m1/s1.
What are the key properties of [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?
[(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 755.90 g/mol, XLogP of 6.46, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-benzyl-1-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6668098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).