[3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate

C34H38O11 — CID 162963764

About [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate

[3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate (PubChem CID 162963764) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate.

Molecular Properties

• Compound Name: [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• PubChem CID: 162963764
• Molecular Formula: C34H38O11
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.24
• IUPAC Name: [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• SMILES: CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(O)c2-c2c(cc(OC)c(OC)c2O)C(OC(=O)c2ccccc2)C(C)(O)C1C
• InChI: InChI=1S/C34H38O11/c1-9-17(2)32(37)44-28-18(3)34(4,39)31(45-33(38)19-13-11-10-12-14-19)21-16-23(41-6)30(43-8)27(36)25(21)24-20(28)15-22(40-5)29(42-7)26(24)35/h9-16,18,28,31,35-36,39H,1-8H3
• InChIKey: FGACFCPIJZFIEZ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 150.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate?

The IUPAC name of [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate (CID 162963764) is [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate.

What is the SMILES notation for [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate?

The canonical SMILES for [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate is CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(O)c2-c2c(cc(OC)c(OC)c2O)C(OC(=O)c2ccccc2)C(C)(O)C1C.

What is the InChIKey of [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate?

The InChIKey is FGACFCPIJZFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O11/c1-9-17(2)32(37)44-28-18(3)34(4,39)31(45-33(38)19-13-11-10-12-14-19)21-16-23(41-6)30(43-8)27(36)25(21)24-20(28)15-22(40-5)29(42-7)26(24)35/h9-16,18,28,31,35-36,39H,1-8H3.

What are the key properties of [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate?

[3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate has a molecular weight of 622.67 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,9,16-trihydroxy-4,5,14,15-tetramethoxy-9,10-dimethyl-11-(2-methylbut-2-enoyloxy)-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate is sourced from PubChem (CID 162963764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).