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

C29H44O4 — CID 75029008

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

5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 75029008) has the molecular formula C29H44O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 75029008
• Molecular Formula: C29H44O4
• Molecular Weight: 456.67 g/mol
• Exact Mass: 456.32
• IUPAC Name: 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1C(=O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)C(O)CC21C
• InChI: InChI=1S/C29H44O4/c1-17-18-9-12-27(5)22(26(18,4)11-10-21(17)30)8-7-19-20-15-25(2,3)13-14-29(20,24(32)33)23(31)16-28(19,27)6/h7,17-18,20,22-23,31H,8-16H2,1-6H3,(H,32,33)
• InChIKey: RVBCCBBWGJZXNN-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• 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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 75029008) is 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1C(=O)CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)CCC3(C(=O)O)C(O)CC21C.

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

The InChIKey is RVBCCBBWGJZXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O4/c1-17-18-9-12-27(5)22(26(18,4)11-10-21(17)30)8-7-19-20-15-25(2,3)13-14-29(20,24(32)33)23(31)16-28(19,27)6/h7,17-18,20,22-23,31H,8-16H2,1-6H3,(H,32,33).

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

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

Where does this data come from?

All data for 5-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 75029008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).