[6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

C60H94O31S — CID 163151479

About [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

[6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 163151479) has the molecular formula C60H94O31S and a molecular weight of 1343.45 g/mol. Its IUPAC name is [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 163151479
• Molecular Formula: C60H94O31S
• Molecular Weight: 1343.45 g/mol
• Exact Mass: 1342.55
• IUPAC Name: [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: C=C(C)C(=O)CCC1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(OC4OCC(OC6OC(COS(=O)(=O)O)C(O)C(O)C6O)C(O)C4OC4OC(C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CCC13
• InChI: InChI=1S/C60H94O31S/c1-23(2)27(63)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(64)60(33,58)55(75)91-59)87-54-49(39(68)30(21-80-54)85-51-42(71)40(69)36(65)31(86-51)22-81-92(76,77)78)90-50-43(72)41(70)46(24(3)82-50)88-53-45(74)48(38(67)29(20-62)84-53)89-52-44(73)47(79-9)37(66)28(19-61)83-52/h18,24-25,28-54,61-62,64-74H,1,10-17,19-22H2,2-9H3,(H,76,77,78)
• InChIKey: NMIHPJXLDJWWHX-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 471.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.45
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 163151479) is [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is C=C(C)C(=O)CCC1(C)OC(=O)C23C(O)C=C4C(CCC5C4(C)CCC(OC4OCC(OC6OC(COS(=O)(=O)O)C(O)C(O)C6O)C(O)C4OC4OC(C)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC)C7O)C6O)C(O)C4O)C5(C)C)C2(C)CCC13.

What is the InChIKey of [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is NMIHPJXLDJWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H94O31S/c1-23(2)27(63)12-17-59(8)33-13-16-58(7)25-10-11-32-56(4,5)35(14-15-57(32,6)26(25)18-34(64)60(33,58)55(75)91-59)87-54-49(39(68)30(21-80-54)85-51-42(71)40(69)36(65)31(86-51)22-81-92(76,77)78)90-50-43(72)41(70)46(24(3)82-50)88-53-45(74)48(38(67)29(20-62)84-53)89-52-44(73)47(79-9)37(66)28(19-61)83-52/h18,24-25,28-54,61-62,64-74H,1,10-17,19-22H2,2-9H3,(H,76,77,78).

What are the key properties of [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate?

[6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1343.45 g/mol, XLogP of -3.59, 20 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-[[10-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methyl-3-oxopent-4-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 163151479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).