[3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride

C56H112Cl4N4O30 — CID 169426183

About [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride

[3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride (PubChem CID 169426183) has the molecular formula C56H112Cl4N4O30 and a molecular weight of 1463.32 g/mol. Its IUPAC name is [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride.

Molecular Properties

• Compound Name: [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride
• PubChem CID: 169426183
• Molecular Formula: C56H112Cl4N4O30
• Molecular Weight: 1463.32 g/mol
• Exact Mass: 1460.61
• IUPAC Name: [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride
• SMILES: CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](COCC(O)C[N+](C)(C)C)[C@H](O)C(O)C2O)[C@@H](O[C@@H]2OC(COCC(O)C[N+](C)(C)C)[C@@H](O[C@@H]3O[C@@H](COCC(O)C[N+](C)(C)C)[C@@H](O[C@@H]4OC(COCC(O)C[N+](C)(C)C)[C@@H](OC)[C@@H](O)C4O)C(O)C3O)[C@@H](O)C2O)C(O)C1O.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C56H112N4O30.4ClH/c1-57(2,3)15-28(61)19-78-23-32-37(65)38(66)43(71)53(83-32)82-27-36-51(40(68)44(72)52(77-14)84-36)90-56-47(75)42(70)50(35(87-56)26-81-22-31(64)18-60(10,11)12)89-55-46(74)41(69)49(34(86-55)25-80-21-30(63)17-59(7,8)9)88-54-45(73)39(67)48(76-13)33(85-54)24-79-20-29(62)16-58(4,5)6;;;;/h28-56,61-75H,15-27H2,1-14H3;4*1H/q+4;;;;/p-4/t28?,29?,30?,31?,32-,33?,34-,35?,36-,37-,38?,39-,40?,41?,42-,43?,44?,45?,46?,47?,48+,49+,50+,51+,52-,53-,54-,55-,56-;;;;/m0..../s1
• InChIKey: JSDUFCUUKHOHLE-LFXRENBWSA-J
• XLogP: -22.23
• TPSA: 441.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.32
LogP ≤ 5	-22.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride?

The IUPAC name of [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride (CID 169426183) is [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride.

What is the SMILES notation for [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride?

The canonical SMILES for [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride is CO[C@H]1O[C@@H](CO[C@H]2O[C@@H](COCC(O)C[N+](C)(C)C)[C@H](O)C(O)C2O)[C@@H](O[C@@H]2OC(COCC(O)C[N+](C)(C)C)[C@@H](O[C@@H]3O[C@@H](COCC(O)C[N+](C)(C)C)[C@@H](O[C@@H]4OC(COCC(O)C[N+](C)(C)C)[C@@H](OC)[C@@H](O)C4O)C(O)C3O)[C@@H](O)C2O)C(O)C1O.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride?

The InChIKey is JSDUFCUUKHOHLE-LFXRENBWSA-J. The full InChI is InChI=1S/C56H112N4O30.4ClH/c1-57(2,3)15-28(61)19-78-23-32-37(65)38(66)43(71)53(83-32)82-27-36-51(40(68)44(72)52(77-14)84-36)90-56-47(75)42(70)50(35(87-56)26-81-22-31(64)18-60(10,11)12)89-55-46(74)41(69)49(34(86-55)25-80-21-30(63)17-59(7,8)9)88-54-45(73)39(67)48(76-13)33(85-54)24-79-20-29(62)16-58(4,5)6;;;;/h28-56,61-75H,15-27H2,1-14H3;4*1H/q+4;;;;/p-4/t28?,29?,30?,31?,32-,33?,34-,35?,36-,37-,38?,39-,40?,41?,42-,43?,44?,45?,46?,47?,48+,49+,50+,51+,52-,53-,54-,55-,56-;;;;/m0..../s1.

What are the key properties of [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride?

[3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride has a molecular weight of 1463.32 g/mol, XLogP of -22.23, 35 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,3R,6S)-6-[[(2S,3S,6S)-3-[(2S,4S,5S)-5-[(2S,5S,6S)-5-[(2S,4S,5S)-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-3,4-dihydroxy-6-[[2-hydroxy-3-(trimethylazaniumyl)propoxy]methyl]oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-hydroxypropyl]-trimethylazanium tetrachloride is sourced from PubChem (CID 169426183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).