(4R)-14-ethenyl-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

C32H48O3 — CID 89242894

About (4R)-14-ethenyl-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)-14-ethenyl-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 89242894) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is (4R)-14-ethenyl-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)-14-ethenyl-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: 89242894
• Molecular Formula: C32H48O3
• Molecular Weight: 480.73 g/mol
• Exact Mass: 480.36
• IUPAC Name: (4R)-14-ethenyl-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: C=CC1=C2C3CC(C)(C)C[C@@H](C(=O)O)C3CCC2(C)C2(C)CCC3C(C)(C)C(=O)CCC3(C)C2C1
• InChI: InChI=1S/C32H48O3/c1-9-19-16-24-30(6)13-12-25(33)29(4,5)23(30)11-15-31(24,7)32(8)14-10-20-21(26(19)32)17-28(2,3)18-22(20)27(34)35/h9,20-24H,1,10-18H2,2-8H3,(H,34,35)/t20?,21?,22-,23?,24?,30?,31?,32?/m1/s1
• InChIKey: AHZCCZFLYNLUDP-VRWVZENYSA-N
• XLogP: 7.85
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.73
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (4R)-14-ethenyl-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)-14-ethenyl-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 89242894) is (4R)-14-ethenyl-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)-14-ethenyl-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)-14-ethenyl-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 C=CC1=C2C3CC(C)(C)C[C@@H](C(=O)O)C3CCC2(C)C2(C)CCC3C(C)(C)C(=O)CCC3(C)C2C1.

What is the InChIKey of (4R)-14-ethenyl-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 AHZCCZFLYNLUDP-VRWVZENYSA-N. The full InChI is InChI=1S/C32H48O3/c1-9-19-16-24-30(6)13-12-25(33)29(4,5)23(30)11-15-31(24,7)32(8)14-10-20-21(26(19)32)17-28(2,3)18-22(20)27(34)35/h9,20-24H,1,10-18H2,2-8H3,(H,34,35)/t20?,21?,22-,23?,24?,30?,31?,32?/m1/s1.

What are the key properties of (4R)-14-ethenyl-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)-14-ethenyl-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 480.73 g/mol, XLogP of 7.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-14-ethenyl-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 89242894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).