[4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

C40H58O13 — CID 85184578

About [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate

[4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (PubChem CID 85184578) has the molecular formula C40H58O13 and a molecular weight of 746.89 g/mol. Its IUPAC name is [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

Molecular Properties

• Compound Name: [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
• PubChem CID: 85184578
• Molecular Formula: C40H58O13
• Molecular Weight: 746.89 g/mol
• Exact Mass: 746.39
• IUPAC Name: [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
• SMILES: CC1COC2(CC1O)OC1CC3C4CC(O)C5(O)CC(OC(=O)c6ccccc6)C(OC6OC(CO)C(O)C(O)C6O)CC5(C)C4CCC3(C)C1C2C
• InChI: InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3
• InChIKey: XTOZPKWZVHYPTR-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.89
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The IUPAC name of [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate (CID 85184578) is [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate.

What is the SMILES notation for [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The canonical SMILES for [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is CC1COC2(CC1O)OC1CC3C4CC(O)C5(O)CC(OC(=O)c6ccccc6)C(OC6OC(CO)C(O)C(O)C6O)CC5(C)C4CCC3(C)C1C2C.

What is the InChIKey of [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

The InChIKey is XTOZPKWZVHYPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O13/c1-19-18-49-40(14-25(19)42)20(2)31-26(53-40)13-24-22-12-30(43)39(48)16-28(50-35(47)21-8-6-5-7-9-21)27(15-38(39,4)23(22)10-11-37(24,31)3)51-36-34(46)33(45)32(44)29(17-41)52-36/h5-9,19-20,22-34,36,41-46,48H,10-18H2,1-4H3.

What are the key properties of [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate?

[4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate has a molecular weight of 746.89 g/mol, XLogP of 1.51, 5 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4',18,19-trihydroxy-5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate is sourced from PubChem (CID 85184578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).