[3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

C36H48O10 — CID 162943830

About [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate

[3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate (PubChem CID 162943830) has the molecular formula C36H48O10 and a molecular weight of 640.77 g/mol. Its IUPAC name is [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate.

Molecular Properties

• Compound Name: [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
• PubChem CID: 162943830
• Molecular Formula: C36H48O10
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.32
• IUPAC Name: [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
• SMILES: C=C(C)C12OC34CCCCCCCC(C)C5C(C)C(OC(=O)c6ccccc6)C6(O)C(O)C7(CO)OC7C(C1O3)C(CC2O)(O4)C56
• InChI: InChI=1S/C36H48O10/c1-19(2)36-23(38)17-32-25-28-33(18-37,43-28)31(40)35(41)26(32)24(21(4)27(35)42-30(39)22-14-10-8-11-15-22)20(3)13-9-6-5-7-12-16-34(45-32,46-36)44-29(25)36/h8,10-11,14-15,20-21,23-29,31,37-38,40-41H,1,5-7,9,12-13,16-18H2,2-4H3
• InChIKey: IYWZOYLNAGNLSX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 147.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?

The IUPAC name of [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate (CID 162943830) is [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate.

What is the SMILES notation for [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?

The canonical SMILES for [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate is C=C(C)C12OC34CCCCCCCC(C)C5C(C)C(OC(=O)c6ccccc6)C6(O)C(O)C7(CO)OC7C(C1O3)C(CC2O)(O4)C56.

What is the InChIKey of [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?

The InChIKey is IYWZOYLNAGNLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O10/c1-19(2)36-23(38)17-32-25-28-33(18-37,43-28)31(40)35(41)26(32)24(21(4)27(35)42-30(39)22-14-10-8-11-15-22)20(3)13-9-6-5-7-12-16-34(45-32,46-36)44-29(25)36/h8,10-11,14-15,20-21,23-29,31,37-38,40-41H,1,5-7,9,12-13,16-18H2,2-4H3.

What are the key properties of [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate?

[3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate has a molecular weight of 640.77 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,10,11-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate is sourced from PubChem (CID 162943830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).