[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate

C28H45NO8 — CID 6709405

IUPAC[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=CC(=O)CCCCCCCCCCO)[C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@H]1C(C)C
InChIInChI=1S/C28H45NO8/c1-19(2)25-28(5,6)37-27(35)29(25)26(34)20(3)24(36-21(4)31)23(33)17-16-22(32)15-13-11-9-7-8-10-12-14-18-30/h16-17,19-20,24-25,30H,7-15,18H2,1-6H3/t20-,24-,25-/m1/s1
InChIKeyUSKRHRFYPLHRGL-NIJXNBFTSA-N
MW523.67 g/mol
LogP4.53
Rot. Bonds17

About [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate

[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate (PubChem CID 6709405) has the molecular formula C28H45NO8 and a molecular weight of 523.67 g/mol. Its IUPAC name is [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
PubChem CID6709405
Molecular FormulaC28H45NO8
Molecular Weight523.67 g/mol
Exact Mass523.31
IUPAC Name[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)C=CC(=O)CCCCCCCCCCO)[C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@H]1C(C)C
InChIInChI=1S/C28H45NO8/c1-19(2)25-28(5,6)37-27(35)29(25)26(34)20(3)24(36-21(4)31)23(33)17-16-22(32)15-13-11-9-7-8-10-12-14-18-30/h16-17,19-20,24-25,30H,7-15,18H2,1-6H3/t20-,24-,25-/m1/s1
InChIKeyUSKRHRFYPLHRGL-NIJXNBFTSA-N
XLogP4.53
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate?
The IUPAC name of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate (CID 6709405) is [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate?
The canonical SMILES for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate is CC(=O)O[C@@H](C(=O)C=CC(=O)CCCCCCCCCCO)[C@@H](C)C(=O)N1C(=O)OC(C)(C)[C@H]1C(C)C.
What is the InChIKey of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate?
The InChIKey is USKRHRFYPLHRGL-NIJXNBFTSA-N. The full InChI is InChI=1S/C28H45NO8/c1-19(2)25-28(5,6)37-27(35)29(25)26(34)20(3)24(36-21(4)31)23(33)17-16-22(32)15-13-11-9-7-8-10-12-14-18-30/h16-17,19-20,24-25,30H,7-15,18H2,1-6H3/t20-,24-,25-/m1/s1.
What are the key properties of [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate?
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate has a molecular weight of 523.67 g/mol, XLogP of 4.53, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate is sourced from PubChem (CID 6709405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).