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

C30H48O3 — CID 163098789

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

10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid (PubChem CID 163098789) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 163098789
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid
• SMILES: CC1(C)CC(C(=O)O)C2CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1
• InChI: InChI=1S/C30H48O3/c1-26(2)16-19(25(32)33)18-8-9-22-28(5,20(18)17-26)13-11-23-29(6)15-12-24(31)27(3,4)21(29)10-14-30(22,23)7/h9,18-21,23-24,31H,8,10-17H2,1-7H3,(H,32,33)
• InChIKey: NBUCYHFEKQXRQF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.09
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-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid?

The IUPAC name of 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid (CID 163098789) is 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid.

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

The canonical SMILES for 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid is CC1(C)CC(C(=O)O)C2CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1.

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

The InChIKey is NBUCYHFEKQXRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-26(2)16-19(25(32)33)18-8-9-22-28(5,20(18)17-26)13-11-23-29(6)15-12-24(31)27(3,4)21(29)10-14-30(22,23)7/h9,18-21,23-24,31H,8,10-17H2,1-7H3,(H,32,33).

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

10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-3,4,4a,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 163098789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).