[4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C48H78O21S — CID 74087993

About [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 74087993) has the molecular formula C48H78O21S and a molecular weight of 1023.20 g/mol. Its IUPAC name is [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 74087993
• Molecular Formula: C48H78O21S
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.48
• IUPAC Name: [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C48H78O21S/c1-22-30(53)37(67-39-34(57)32(55)31(54)23(18-49)64-39)38(68-40-35(58)33(56)36(24(19-50)65-40)69-70(59,60)61)41(63-22)66-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-62-48)28(52)17-46(45,48)7/h9,13,22-41,49-58H,8,10-12,14-21H2,1-7H3,(H,59,60,61)
• InChIKey: SZSGHVOMUPAYSZ-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 330.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.20
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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 [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 74087993) is [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(OC2OC(CO)C(OS(=O)(=O)O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O.

What is the InChIKey of [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is SZSGHVOMUPAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O21S/c1-22-30(53)37(67-39-34(57)32(55)31(54)23(18-49)64-39)38(68-40-35(58)33(56)36(24(19-50)65-40)69-70(59,60)61)41(63-22)66-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-62-48)28(52)17-46(45,48)7/h9,13,22-41,49-58H,8,10-12,14-21H2,1-7H3,(H,59,60,61).

What are the key properties of [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

[4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 1023.20 g/mol, XLogP of -0.57, 11 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-[5-hydroxy-2-[[2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 74087993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).