3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid

C29H44O6 — CID 163067191

About 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid

3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid (PubChem CID 163067191) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
• PubChem CID: 163067191
• Molecular Formula: C29H44O6
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.31
• IUPAC Name: 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid
• SMILES: CC1CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C4(C)CCC(O)C3(C)C(=O)O)C2C1(C)O
• InChI: InChI=1S/C29H44O6/c1-16-8-14-29(24(33)34)15-9-18-17(22(29)28(16,5)35)6-7-19-25(18,2)12-10-20-26(19,3)13-11-21(30)27(20,4)23(31)32/h6,16,18-22,30,35H,7-15H2,1-5H3,(H,31,32)(H,33,34)
• InChIKey: BQILHYQVNXEPJB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
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 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid?

The IUPAC name of 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid (CID 163067191) is 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid.

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

The canonical SMILES for 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid is CC1CCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C4(C)CCC(O)C3(C)C(=O)O)C2C1(C)O.

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

The InChIKey is BQILHYQVNXEPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O6/c1-16-8-14-29(24(33)34)15-9-18-17(22(29)28(16,5)35)6-7-19-25(18,2)12-10-20-26(19,3)13-11-21(30)27(20,4)23(31)32/h6,16,18-22,30,35H,7-15H2,1-5H3,(H,31,32)(H,33,34).

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

3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid has a molecular weight of 488.67 g/mol, XLogP of 4.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12-dihydroxy-4,6a,11,12,14b-pentamethyl-2,3,4a,5,6,6b,7,8,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid is sourced from PubChem (CID 163067191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).