(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid

C40H64F3N5O16 — CID 24774081

About (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 24774081) has the molecular formula C40H64F3N5O16 and a molecular weight of 927.96 g/mol. Its IUPAC name is (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 24774081
• Molecular Formula: C40H64F3N5O16
• Molecular Weight: 927.96 g/mol
• Exact Mass: 927.43
• IUPAC Name: (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H63N5O14.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(45)54-23-21-41(2)27(34(50)42(3)26(23)36(51)52)32(57-37-31(49)28(46)22(20-39)55-37)33-29(47)30(48)35(56-33)43-19-18-24(44)40-38(43)53;3-2(4,5)1(6)7/h18-19,22-23,26-33,35,37,46-49H,4-17,20-21,39H2,1-3H3,(H,51,52)(H,40,44,53);(H,6,7)/t22-,23+,26+,27+,28-,29+,30-,31-,32+,33+,35-,37+;/m1./s1
• InChIKey: PRVBXOPELPYKRF-HIGDSPQDSA-N
• XLogP: 0.20
• TPSA: 313.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.96
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 24774081) is (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C(=O)N(C)[C@@H]1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is PRVBXOPELPYKRF-HIGDSPQDSA-N. The full InChI is InChI=1S/C38H63N5O14.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(45)54-23-21-41(2)27(34(50)42(3)26(23)36(51)52)32(57-37-31(49)28(46)22(20-39)55-37)33-29(47)30(48)35(56-33)43-19-18-24(44)40-38(43)53;3-2(4,5)1(6)7/h18-19,22-23,26-33,35,37,46-49H,4-17,20-21,39H2,1-3H3,(H,51,52)(H,40,44,53);(H,6,7)/t22-,23+,26+,27+,28-,29+,30-,31-,32+,33+,35-,37+;/m1./s1.

What are the key properties of (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 927.96 g/mol, XLogP of 0.20, 22 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6S)-2-[(S)-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-6-hexadecanoyloxy-1,4-dimethyl-3-oxo-1,4-diazepane-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24774081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).