6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C34H52O7 — CID 14036553

About 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 14036553) has the molecular formula C34H52O7 and a molecular weight of 572.78 g/mol. Its IUPAC name is 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 14036553
• Molecular Formula: C34H52O7
• Molecular Weight: 572.78 g/mol
• Exact Mass: 572.37
• IUPAC Name: 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C34H52O7/c1-19-9-14-34(29(38)39)16-15-32(5)20(21(34)17-19)7-8-24-31(4)12-11-25(30(2,3)23(31)10-13-33(24,32)6)41-28-27(37)26(36)22(35)18-40-28/h7,21-28,35-37H,1,8-18H2,2-6H3,(H,38,39)
• InChIKey: LGJBZNFQOWASNK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.78
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 14036553) is 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is LGJBZNFQOWASNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O7/c1-19-9-14-34(29(38)39)16-15-32(5)20(21(34)17-19)7-8-24-31(4)12-11-25(30(2,3)23(31)10-13-33(24,32)6)41-28-27(37)26(36)22(35)18-40-28/h7,21-28,35-37H,1,8-18H2,2-6H3,(H,38,39).

What are the key properties of 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 572.78 g/mol, XLogP of 5.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,6b,9,9,12a-pentamethyl-2-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 14036553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).