9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione

C32H26O9 — CID 162788186

About 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione

9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione (PubChem CID 162788186) has the molecular formula C32H26O9 and a molecular weight of 554.55 g/mol. Its IUPAC name is 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione.

Molecular Properties

• Compound Name: 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
• PubChem CID: 162788186
• Molecular Formula: C32H26O9
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.16
• IUPAC Name: 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione
• SMILES: COc1cc(C)cc2c1C(=O)OC1C(O)C=CC3c4c(cc(OC)c5c4C(=O)c4cccc(O)c4C5=O)CC31C2O
• InChI: InChI=1S/C32H26O9/c1-13-9-16-24(20(10-13)39-2)31(38)41-30-19(34)8-7-17-22-14(12-32(17,30)29(16)37)11-21(40-3)25-26(22)27(35)15-5-4-6-18(33)23(15)28(25)36/h4-11,17,19,29-30,33-34,37H,12H2,1-3H3
• InChIKey: PTEKHLCNKCAXPH-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione?

The IUPAC name of 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione (CID 162788186) is 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione.

What is the SMILES notation for 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione?

The canonical SMILES for 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione is COc1cc(C)cc2c1C(=O)OC1C(O)C=CC3c4c(cc(OC)c5c4C(=O)c4cccc(O)c4C5=O)CC31C2O.

What is the InChIKey of 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione?

The InChIKey is PTEKHLCNKCAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O9/c1-13-9-16-24(20(10-13)39-2)31(38)41-30-19(34)8-7-17-22-14(12-32(17,30)29(16)37)11-21(40-3)25-26(22)27(35)15-5-4-6-18(33)23(15)28(25)36/h4-11,17,19,29-30,33-34,37H,12H2,1-3H3.

What are the key properties of 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione?

9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione has a molecular weight of 554.55 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9,20,30-trihydroxy-5,25-dimethoxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8(13),9,11,15,18,24(29),25,27-decaene-7,14,23-trione is sourced from PubChem (CID 162788186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).