[(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one

C55H103F3N2O10 — CID 158049394

About [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one

[(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one (PubChem CID 158049394) has the molecular formula C55H103F3N2O10 and a molecular weight of 1010.43 g/mol. Its IUPAC name is [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one
• PubChem CID: 158049394
• Molecular Formula: C55H103F3N2O10
• Molecular Weight: 1010.43 g/mol
• Exact Mass: 1009.76
• IUPAC Name: [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one
• SMILES: C.CC(=O)C(F)(F)F.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](N)CO.[H][2H]
• InChI: InChI=1S/C26H51NO5.C25H43NO4.C3H3F3O.CH4.H2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(28)24(22(26)20-27)30-25(29)21-17-14-13-15-18-21;1-2(7)3(4,5)6;;/h21-23,28-29H,7-20H2,1-6H3;13-15,17-18,22-24,27-28H,2-12,16,19-20,26H2,1H3;1H3;1H4;1H/t21-,22+,23-;22-,23+,24-;;;/m00.../s1/i;;;;1+1
• InChIKey: FJHILKYEBQJKET-NVGXFQFKSA-N
• XLogP: 13.17
• TPSA: 189.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.43
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one?

The IUPAC name of [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one (CID 158049394) is [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one?

The canonical SMILES for [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one is C.CC(=O)C(F)(F)F.CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.CCCCCCCCCCCCCC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](N)CO.[H][2H].

What is the InChIKey of [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one?

The InChIKey is FJHILKYEBQJKET-NVGXFQFKSA-N. The full InChI is InChI=1S/C26H51NO5.C25H43NO4.C3H3F3O.CH4.H2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(28)24(22(26)20-27)30-25(29)21-17-14-13-15-18-21;1-2(7)3(4,5)6;;/h21-23,28-29H,7-20H2,1-6H3;13-15,17-18,22-24,27-28H,2-12,16,19-20,26H2,1H3;1H3;1H4;1H/t21-,22+,23-;22-,23+,24-;;;/m00.../s1/i;;;;1+1.

What are the key properties of [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one?

[(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one has a molecular weight of 1010.43 g/mol, XLogP of 13.17, 33 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-amino-1,4-dihydroxyoctadecan-3-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;deuterium monohydride;methane;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158049394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).