[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate

C43H74O21S — CID 74342587

About [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate

[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate (PubChem CID 74342587) has the molecular formula C43H74O21S and a molecular weight of 959.11 g/mol. Its IUPAC name is [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate
• PubChem CID: 74342587
• Molecular Formula: C43H74O21S
• Molecular Weight: 959.11 g/mol
• Exact Mass: 958.44
• IUPAC Name: [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate
• SMILES: COC1C(OC2CCC3(C)C(C(O)CC4(O)C3CCC3(C)C(C(C)CCC(OC5OC(CO)C(OS(=O)(=O)O)C5OC5OC(CO)C(O)C5O)C(C)C)CC(O)C34)C2O)OCC(O)C1O
• InChI: InChI=1S/C43H74O21S/c1-18(2)24(59-40-36(34(27(16-45)62-40)64-65(54,55)56)63-38-33(52)32(51)26(15-44)61-38)8-7-19(3)20-13-21(46)37-41(20,4)12-10-28-42(5)11-9-25(31(50)29(42)22(47)14-43(28,37)53)60-39-35(57-6)30(49)23(48)17-58-39/h18-40,44-53H,7-17H2,1-6H3,(H,54,55,56)
• InChIKey: ARVUQEBRXGWSGH-UHFFFAOYSA-N
• XLogP: -1.66
• TPSA: 330.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.11
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate?

The IUPAC name of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate (CID 74342587) is [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate?

The canonical SMILES for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate is COC1C(OC2CCC3(C)C(C(O)CC4(O)C3CCC3(C)C(C(C)CCC(OC5OC(CO)C(OS(=O)(=O)O)C5OC5OC(CO)C(O)C5O)C(C)C)CC(O)C34)C2O)OCC(O)C1O.

What is the InChIKey of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate?

The InChIKey is ARVUQEBRXGWSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74O21S/c1-18(2)24(59-40-36(34(27(16-45)62-40)64-65(54,55)56)63-38-33(52)32(51)26(15-44)61-38)8-7-19(3)20-13-21(46)37-41(20,4)12-10-28-42(5)11-9-25(31(50)29(42)22(47)14-43(28,37)53)60-39-35(57-6)30(49)23(48)17-58-39/h18-40,44-53H,7-17H2,1-6H3,(H,54,55,56).

What are the key properties of [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate?

[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate has a molecular weight of 959.11 g/mol, XLogP of -1.66, 16 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[6-[3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4,6,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen sulfate is sourced from PubChem (CID 74342587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).