[6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C46H74O20S — CID 163150893

About [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 163150893) has the molecular formula C46H74O20S and a molecular weight of 979.14 g/mol. Its IUPAC name is [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 163150893
• Molecular Formula: C46H74O20S
• Molecular Weight: 979.14 g/mol
• Exact Mass: 978.45
• IUPAC Name: [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(OS(=O)(=O)O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1
• InChI: InChI=1S/C46H74O20S/c1-21(2)14-22-15-44(7,54)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,65-22)59-20-45)62-40-36(64-38-32(52)30(50)25(16-47)60-38)34(24(49)18-58-40)63-39-33(53)31(51)35(26(17-48)61-39)66-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)
• InChIKey: NHGIBGKFDAJPJS-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 299.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.14
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 163150893) is [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(OS(=O)(=O)O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1.

What is the InChIKey of [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is NHGIBGKFDAJPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O20S/c1-21(2)14-22-15-44(7,54)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,65-22)59-20-45)62-40-36(64-38-32(52)30(50)25(16-47)60-38)34(24(49)18-58-40)63-39-33(53)31(51)35(26(17-48)61-39)66-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57).

What are the key properties of [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

[6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 979.14 g/mol, XLogP of 0.43, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163150893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).