16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

C55H88O26 — CID 85144403

About 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (PubChem CID 85144403) has the molecular formula C55H88O26 and a molecular weight of 1165.28 g/mol. Its IUPAC name is 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.

Molecular Properties

• Compound Name: 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• PubChem CID: 85144403
• Molecular Formula: C55H88O26
• Molecular Weight: 1165.28 g/mol
• Exact Mass: 1164.56
• IUPAC Name: 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C
• InChI: InChI=1S/C55H88O26/c1-20-8-11-55(72-17-20)21(2)34-30(81-55)13-27-25-7-6-23-12-24(9-10-53(23,4)26(25)14-33(60)54(27,34)5)74-51-46(79-50-42(68)39(65)35(61)22(3)73-50)43(69)44(32(16-57)76-51)77-52-47(80-49-41(67)37(63)29(59)19-71-49)45(38(64)31(15-56)75-52)78-48-40(66)36(62)28(58)18-70-48/h20-32,34-52,56-59,61-69H,6-19H2,1-5H3
• InChIKey: FUFWMYZFCUYUFQ-UHFFFAOYSA-N
• XLogP: -3.60
• TPSA: 390.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.28
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The IUPAC name of 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one (CID 85144403) is 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one.

What is the SMILES notation for 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The canonical SMILES for 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one is CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(=O)C3(C)C1C2C.

What is the InChIKey of 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

The InChIKey is FUFWMYZFCUYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H88O26/c1-20-8-11-55(72-17-20)21(2)34-30(81-55)13-27-25-7-6-23-12-24(9-10-53(23,4)26(25)14-33(60)54(27,34)5)74-51-46(79-50-42(68)39(65)35(61)22(3)73-50)43(69)44(32(16-57)76-51)77-52-47(80-49-41(67)37(63)29(59)19-71-49)45(38(64)31(15-56)75-52)78-48-40(66)36(62)28(58)18-70-48/h20-32,34-52,56-59,61-69H,6-19H2,1-5H3.

What are the key properties of 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one?

16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one has a molecular weight of 1165.28 g/mol, XLogP of -3.60, 12 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one is sourced from PubChem (CID 85144403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).