[3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium

C37H58N3O19S2+ — CID 59025281

About [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium

[3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium (PubChem CID 59025281) has the molecular formula C37H58N3O19S2+ and a molecular weight of 913.01 g/mol. Its IUPAC name is [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium.

Molecular Properties

• Compound Name: [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium
• PubChem CID: 59025281
• Molecular Formula: C37H58N3O19S2+
• Molecular Weight: 913.01 g/mol
• Exact Mass: 912.31
• IUPAC Name: [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium
• SMILES: CO/C=N/C1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)CNc3cccc([N+](=C=O)CCCCC4CCSS4)c3)C2O)(C(=O)O)OC1C(O)C(O)CO
• InChI: InChI=1S/C37H57N3O19S2/c1-55-17-39-27-22(45)12-37(36(53)54,58-33(27)29(50)24(47)14-41)59-34-30(51)26(16-43)56-35(31(34)52)57-32(25(48)15-42)28(49)23(46)13-38-19-5-4-6-20(11-19)40(18-44)9-3-2-7-21-8-10-60-61-21/h4-6,11,17,21-35,38,41-43,45-52H,2-3,7-10,12-16H2,1H3/p+1/b39-17+
• InChIKey: OZLCARSDCWCJIV-HZTVMEOHSA-O
• XLogP: -3.63
• TPSA: 350.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.01
LogP ≤ 5	-3.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium?

The IUPAC name of [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium (CID 59025281) is [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium.

What is the SMILES notation for [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium?

The canonical SMILES for [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium is CO/C=N/C1C(O)CC(OC2C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)CNc3cccc([N+](=C=O)CCCCC4CCSS4)c3)C2O)(C(=O)O)OC1C(O)C(O)CO.

What is the InChIKey of [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium?

The InChIKey is OZLCARSDCWCJIV-HZTVMEOHSA-O. The full InChI is InChI=1S/C37H57N3O19S2/c1-55-17-39-27-22(45)12-37(36(53)54,58-33(27)29(50)24(47)14-41)59-34-30(51)26(16-43)56-35(31(34)52)57-32(25(48)15-42)28(49)23(46)13-38-19-5-4-6-20(11-19)40(18-44)9-3-2-7-21-8-10-60-61-21/h4-6,11,17,21-35,38,41-43,45-52H,2-3,7-10,12-16H2,1H3/p+1/b39-17+.

What are the key properties of [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium?

[3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium has a molecular weight of 913.01 g/mol, XLogP of -3.63, 24 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium is sourced from PubChem (CID 59025281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).