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

C29H44O2 — CID 156726341

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

10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde (PubChem CID 156726341) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde.

Molecular Properties

• Compound Name: 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde
• PubChem CID: 156726341
• Molecular Formula: C29H44O2
• Molecular Weight: 424.67 g/mol
• Exact Mass: 424.33
• IUPAC Name: 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde
• SMILES: C=C1C=C2C3CC(C=O)CCC3(C)CCC2C2(C)CCC3C(C)(C)C(O)CCC3(C)C12
• InChI: InChI=1S/C29H44O2/c1-18-15-20-21(8-12-27(4)11-7-19(17-30)16-22(20)27)28(5)13-9-23-26(2,3)24(31)10-14-29(23,6)25(18)28/h15,17,19,21-25,31H,1,7-14,16H2,2-6H3
• InChIKey: ZPQZALYNECOHPK-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.67
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde (CID 156726341) is 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde.

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

The canonical SMILES for 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde is C=C1C=C2C3CC(C=O)CCC3(C)CCC2C2(C)CCC3C(C)(C)C(O)CCC3(C)C12.

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

The InChIKey is ZPQZALYNECOHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-18-15-20-21(8-12-27(4)11-7-19(17-30)16-22(20)27)28(5)13-9-23-26(2,3)24(31)10-14-29(23,6)25(18)28/h15,17,19,21-25,31H,1,7-14,16H2,2-6H3.

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

10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde has a molecular weight of 424.67 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-4a,6b,9,9,12a-pentamethyl-13-methylidene-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carbaldehyde is sourced from PubChem (CID 156726341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).