[(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate

C43H66N5O21S- — CID 163188704

About [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate

[(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate (PubChem CID 163188704) has the molecular formula C43H66N5O21S- and a molecular weight of 1021.08 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
• PubChem CID: 163188704
• Molecular Formula: C43H66N5O21S-
• Molecular Weight: 1021.08 g/mol
• Exact Mass: 1020.40
• IUPAC Name: [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate
• SMILES: CCCCCCCC/C=C\CC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[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)OC(=O)C[C@H](C)CC(=O)O
• InChI: InChI=1S/C43H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-24(64-29(52)19-23(2)18-28(50)51)20-30(53)65-26-22-46(3)32(39(57)47(4)31(26)41(58)59)36(68-42-38(69-70(61,62)63)33(54)25(21-44)66-42)37-34(55)35(56)40(67-37)48-17-16-27(49)45-43(48)60/h12-13,16-17,23-26,31-38,40,42,54-56H,5-11,14-15,18-22,44H2,1-4H3,(H,50,51)(H,58,59)(H,45,49,60)(H,61,62,63)/p-1/b13-12-/t23-,24+,25-,26+,31+,32+,33-,34+,35-,36+,37+,38-,40-,42+/m1/s1
• InChIKey: ZRKWSOMDKFAQDG-HDZSIYEWSA-M
• XLogP: -1.54
• TPSA: 386.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.08
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?

The IUPAC name of [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate (CID 163188704) is [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate.

What is the SMILES notation for [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?

The canonical SMILES for [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate is CCCCCCCC/C=C\CC[C@@H](CC(=O)O[C@H]1CN(C)[C@@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2OS(=O)(=O)[O-])[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)OC(=O)C[C@H](C)CC(=O)O.

What is the InChIKey of [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?

The InChIKey is ZRKWSOMDKFAQDG-HDZSIYEWSA-M. The full InChI is InChI=1S/C43H67N5O21S/c1-5-6-7-8-9-10-11-12-13-14-15-24(64-29(52)19-23(2)18-28(50)51)20-30(53)65-26-22-46(3)32(39(57)47(4)31(26)41(58)59)36(68-42-38(69-70(61,62)63)33(54)25(21-44)66-42)37-34(55)35(56)40(67-37)48-17-16-27(49)45-43(48)60/h12-13,16-17,23-26,31-38,40,42,54-56H,5-11,14-15,18-22,44H2,1-4H3,(H,50,51)(H,58,59)(H,45,49,60)(H,61,62,63)/p-1/b13-12-/t23-,24+,25-,26+,31+,32+,33-,34+,35-,36+,37+,38-,40-,42+/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate?

[(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate has a molecular weight of 1021.08 g/mol, XLogP of -1.54, 27 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-5-(aminomethyl)-2-[(S)-[(2S,5S,6S)-5-carboxy-6-[(Z,3S)-3-[(3R)-4-carboxy-3-methylbutanoyl]oxypentadec-6-enoyl]oxy-1,4-dimethyl-3-oxo-1,4-diazepan-2-yl]-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxyoxolan-3-yl] sulfate is sourced from PubChem (CID 163188704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).