9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid

C30H46O4 — CID 74976008

About 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid

9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid (PubChem CID 74976008) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid.

Molecular Properties

• Compound Name: 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
• PubChem CID: 74976008
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid
• SMILES: CC1(C)CCC2(C)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1
• InChI: InChI=1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)
• InChIKey: KRRNXNGXUHDMAK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.41
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-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid?

The IUPAC name of 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid (CID 74976008) is 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid.

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

The canonical SMILES for 9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid is CC1(C)CCC2(C)CCC3(C(=O)O)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1.

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

The InChIKey is KRRNXNGXUHDMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34).

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

9-formyl-10-hydroxy-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.41, 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-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid is sourced from PubChem (CID 74976008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).