9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C29H44O4 — CID 169213670

About 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 169213670) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 169213670
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C=O)C(O)CCC34C)C2C1
• InChI: InChI=1S/C29H44O4/c1-25(2)14-15-29(24(32)33)13-8-19-18(20(29)16-25)6-7-21-26(19,3)11-9-22-27(21,4)12-10-23(31)28(22,5)17-30/h6,17,19-23,31H,7-16H2,1-5H3,(H,32,33)
• InChIKey: YSARVVZAODVVNB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 169213670) is 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is CC1(C)CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C=O)C(O)CCC34C)C2C1.

What is the InChIKey of 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is YSARVVZAODVVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4/c1-25(2)14-15-29(24(32)33)13-8-19-18(20(29)16-25)6-7-21-26(19,3)11-9-22-27(21,4)12-10-23(31)28(22,5)17-30/h6,17,19-23,31H,7-16H2,1-5H3,(H,32,33).

What are the key properties of 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 456.67 g/mol, XLogP of 6.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-formyl-10-hydroxy-2,2,6b,9,12a-pentamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 169213670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).