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

C29H32O9 — CID 14605168

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

[(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate (PubChem CID 14605168) has the molecular formula C29H32O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate.

Molecular Properties

• Compound Name: [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• PubChem CID: 14605168
• Molecular Formula: C29H32O9
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.20
• IUPAC Name: [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
• SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(O)c1OC)C[C@H](C)[C@](C)(O)[C@@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C29H32O9/c1-15-12-17-13-19(30)23(31)25(36-5)21(17)22-18(14-20(34-3)24(35-4)26(22)37-6)27(29(15,2)33)38-28(32)16-10-8-7-9-11-16/h7-11,13-15,27,30-31,33H,12H2,1-6H3/t15-,27+,29-/m0/s1
• InChIKey: SUVCAWWGFVVLTA-UKWNVXQBSA-N
• XLogP: 4.64
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate (CID 14605168) is [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate.

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

The canonical SMILES for [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate is COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(O)c1OC)C[C@H](C)[C@](C)(O)[C@@H]2OC(=O)c1ccccc1.

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

The InChIKey is SUVCAWWGFVVLTA-UKWNVXQBSA-N. The full InChI is InChI=1S/C29H32O9/c1-15-12-17-13-19(30)23(31)25(36-5)21(17)22-18(14-20(34-3)24(35-4)26(22)37-6)27(29(15,2)33)38-28(32)16-10-8-7-9-11-16/h7-11,13-15,27,30-31,33H,12H2,1-6H3/t15-,27+,29-/m0/s1.

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

[(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate has a molecular weight of 524.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S)-9,14,15-trihydroxy-3,4,5,16-tetramethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate is sourced from PubChem (CID 14605168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).