(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

C30H46O3 — CID 71066047

About (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (PubChem CID 71066047) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 71066047
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1
• InChI: InChI=1S/C30H46O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-23H,9-17H2,1-7H3,(H,32,33)/t18?,19?,20-,22?,23?,28?,29?,30?/m1/s1
• InChIKey: JFBYOHWDCCJXEI-ADVSJGBVSA-N
• XLogP: 7.30
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
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 (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (CID 71066047) is (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is CC1(C)CC2C3=CCC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC2[C@H](C(=O)O)C1.

What is the InChIKey of (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The InChIKey is JFBYOHWDCCJXEI-ADVSJGBVSA-N. The full InChI is InChI=1S/C30H46O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-23H,9-17H2,1-7H3,(H,32,33)/t18?,19?,20-,22?,23?,28?,29?,30?/m1/s1.

What are the key properties of (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

(4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,4a,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 71066047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).