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

C29H46O3 — CID 3649554

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

10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (PubChem CID 3649554) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 3649554
• Molecular Formula: C29H46O3
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.34
• IUPAC Name: 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C3CCC3C(C)(C)C(O)CCC43C)C2C1
• InChI: InChI=1S/C29H46O3/c1-25(2)22-10-9-18-19(29(22,6)12-11-23(25)30)7-8-20-21-17-27(4,24(31)32)14-13-26(21,3)15-16-28(18,20)5/h8,18-19,21-23,30H,7,9-17H2,1-6H3,(H,31,32)
• InChIKey: OHUGBIGEVDVYSF-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (CID 3649554) is 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.

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

The canonical SMILES for 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C3CCC3C(C)(C)C(O)CCC43C)C2C1.

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

The InChIKey is OHUGBIGEVDVYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O3/c1-25(2)22-10-9-18-19(29(22,6)12-11-23(25)30)7-8-20-21-17-27(4,24(31)32)14-13-26(21,3)15-16-28(18,20)5/h8,18-19,21-23,30H,7,9-17H2,1-6H3,(H,31,32).

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

10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid has a molecular weight of 442.68 g/mol, XLogP of 6.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-2,4a,6a,9,9,12a-hexamethyl-3,4,5,6,6a,6b,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 3649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).