2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol

C43H70O16 — CID 73307349

About 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol

2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 73307349) has the molecular formula C43H70O16 and a molecular weight of 843.02 g/mol. Its IUPAC name is 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 73307349
• Molecular Formula: C43H70O16
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.47
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C43H70O16/c1-19-7-12-43(54-16-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-34(50)32(48)27(46)18-53-39)35(51)36(29(15-44)56-40)57-38-33(49)31(47)26(45)17-52-38/h19-40,44-51H,5-18H2,1-4H3
• InChIKey: DQIDRINFLSLNGN-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 235.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 73307349) is 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol.

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

The canonical SMILES for 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol is CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C.

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

The InChIKey is DQIDRINFLSLNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70O16/c1-19-7-12-43(54-16-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-34(50)32(48)27(46)18-53-39)35(51)36(29(15-44)56-40)57-38-33(49)31(47)26(45)17-52-38/h19-40,44-51H,5-18H2,1-4H3.

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

2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 843.02 g/mol, XLogP of 0.54, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 73307349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).