[6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

C53H90O26S — CID 23397745

About [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate

[6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 23397745) has the molecular formula C53H90O26S and a molecular weight of 1175.34 g/mol. Its IUPAC name is [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 23397745
• Molecular Formula: C53H90O26S
• Molecular Weight: 1175.34 g/mol
• Exact Mass: 1174.54
• IUPAC Name: [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCC2OC(COCC3C(COCC4C(CC(C)C)OC(CCOCC5OC(CCOCC6OC(CCC(C)C)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C53H90O26S/c1-25(2)6-11-31-44(58)51(65)47(61)37(76-31)21-71-15-13-33-45(59)52(66)48(62)38(77-33)22-70-14-12-32-43(57)41(55)29(34(75-32)16-26(3)4)18-72-20-36-30(42(56)46(60)35(17-54)78-36)19-73-23-39-49(63)53(67)50(64)40(79-39)24-74-80(68,69)28-9-7-27(5)8-10-28/h7-10,25-26,29-67H,6,11-24H2,1-5H3
• InChIKey: OMLSANLYPONSJN-UHFFFAOYSA-N
• XLogP: -4.22
• TPSA: 409.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.34
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate (CID 23397745) is [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2OC(COCC3C(COCC4C(CC(C)C)OC(CCOCC5OC(CCOCC6OC(CCC(C)C)C(O)C(O)C6O)C(O)C(O)C5O)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)cc1.

What is the InChIKey of [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is OMLSANLYPONSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90O26S/c1-25(2)6-11-31-44(58)51(65)47(61)37(76-31)21-71-15-13-33-45(59)52(66)48(62)38(77-33)22-70-14-12-32-43(57)41(55)29(34(75-32)16-26(3)4)18-72-20-36-30(42(56)46(60)35(17-54)78-36)19-73-23-39-49(63)53(67)50(64)40(79-39)24-74-80(68,69)28-9-7-27(5)8-10-28/h7-10,25-26,29-67H,6,11-24H2,1-5H3.

What are the key properties of [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate?

[6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 1175.34 g/mol, XLogP of -4.22, 28 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[2-[[4,5-dihydroxy-2-(2-methylpropyl)-6-[2-[[3,4,5-trihydroxy-6-[2-[[3,4,5-trihydroxy-6-(3-methylbutyl)oxan-2-yl]methoxy]ethyl]oxan-2-yl]methoxy]ethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23397745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).