5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid

C43H54O8 — CID 163127238

About 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid

5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid (PubChem CID 163127238) has the molecular formula C43H54O8 and a molecular weight of 698.90 g/mol. Its IUPAC name is 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid
• PubChem CID: 163127238
• Molecular Formula: C43H54O8
• Molecular Weight: 698.90 g/mol
• Exact Mass: 698.38
• IUPAC Name: 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid
• SMILES: CC(C(=O)O)C(=O)C(O)CC1CCCCC2C(=O)C3=C4C(O)(C=CC5(O)CC1C2(C)C45C)C(C=Cc1ccccc1)C1C(C)(C)C(=O)CCC31C
• InChI: InChI=1S/C43H54O8/c1-24(37(48)49)33(46)30(44)22-26-14-10-11-15-27-34(47)32-36-41(6)40(27,5)29(26)23-42(41,50)20-21-43(36,51)28(17-16-25-12-8-7-9-13-25)35-38(2,3)31(45)18-19-39(32,35)4/h7-9,12-13,16-17,20-21,24,26-30,35,44,50-51H,10-11,14-15,18-19,22-23H2,1-6H3,(H,48,49)
• InChIKey: DUGSJBTZVSBFOE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.90
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid?

The IUPAC name of 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid (CID 163127238) is 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid.

What is the SMILES notation for 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid?

The canonical SMILES for 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid is CC(C(=O)O)C(=O)C(O)CC1CCCCC2C(=O)C3=C4C(O)(C=CC5(O)CC1C2(C)C45C)C(C=Cc1ccccc1)C1C(C)(C)C(=O)CCC31C.

What is the InChIKey of 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid?

The InChIKey is DUGSJBTZVSBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54O8/c1-24(37(48)49)33(46)30(44)22-26-14-10-11-15-27-34(47)32-36-41(6)40(27,5)29(26)23-42(41,50)20-21-43(36,51)28(17-16-25-12-8-7-9-13-25)35-38(2,3)31(45)18-19-39(32,35)4/h7-9,12-13,16-17,20-21,24,26-30,35,44,50-51H,10-11,14-15,18-19,22-23H2,1-6H3,(H,48,49).

What are the key properties of 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid?

5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid has a molecular weight of 698.90 g/mol, XLogP of 6.13, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9,12-dihydroxy-2,6,6,21,22-pentamethyl-5,24-dioxo-8-(2-phenylethenyl)-15-hexacyclo[18.3.1.02,7.09,23.012,22.014,21]tetracosa-1(23),10-dienyl]-4-hydroxy-2-methyl-3-oxopentanoic acid is sourced from PubChem (CID 163127238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).