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

C61H101F3N2O11 — CID 90744946

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

[(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one (PubChem CID 90744946) has the molecular formula C61H101F3N2O11 and a molecular weight of 1095.48 g/mol. Its IUPAC name is [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one
• PubChem CID: 90744946
• Molecular Formula: C61H101F3N2O11
• Molecular Weight: 1095.48 g/mol
• Exact Mass: 1094.74
• IUPAC Name: [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one
• SMILES: 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](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H](N)CO
• InChI: InChI=1S/C32H47NO5.C26H51NO5.C3H3F3O/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-29(37-31(35)26-20-15-13-16-21-26)30(28(33)25-34)38-32(36)27-22-17-14-18-23-27;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-2(7)3(4,5)6/h13-18,20-23,28-30,34H,2-12,19,24-25,33H2,1H3;21-23,28-29H,7-20H2,1-6H3;1H3/t28-,29+,30-;21-,22+,23-;/m00./s1
• InChIKey: JJYOHTNSPOHOMQ-XGCRVGQYSA-N
• XLogP: 14.16
• TPSA: 195.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.48
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one (CID 90744946) is [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one.

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

The canonical SMILES for [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one is 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](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@@H](N)CO.

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

The InChIKey is JJYOHTNSPOHOMQ-XGCRVGQYSA-N. The full InChI is InChI=1S/C32H47NO5.C26H51NO5.C3H3F3O/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-29(37-31(35)26-20-15-13-16-21-26)30(28(33)25-34)38-32(36)27-22-17-14-18-23-27;1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(28)23(29)21-20-31-26(5,6)27(21)24(30)32-25(2,3)4;1-2(7)3(4,5)6/h13-18,20-23,28-30,34H,2-12,19,24-25,33H2,1H3;21-23,28-29H,7-20H2,1-6H3;1H3/t28-,29+,30-;21-,22+,23-;/m00./s1.

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

[(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one has a molecular weight of 1095.48 g/mol, XLogP of 14.16, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R)-2-amino-3-benzoyloxy-1-hydroxyoctadecan-4-yl] benzoate;tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 90744946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).