2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C34H52O5 — CID 72746100

About 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 72746100) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 72746100
• Molecular Formula: C34H52O5
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.38
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC12C(=O)O
• InChI: InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38)
• InChIKey: JJOWBVSGDGLUKQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 72746100) is 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC12C(=O)O.

What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is JJOWBVSGDGLUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O5/c1-20(2)27(36)39-26-19-29(3,4)18-22-21-10-11-24-31(7)14-13-25(35)30(5,6)23(31)12-15-33(24,9)32(21,8)16-17-34(22,26)28(37)38/h10,20,22-24,26H,11-19H2,1-9H3,(H,37,38).

What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 540.79 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,6a,6b,9,9,12a-heptamethyl-4-(2-methylpropanoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 72746100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).