(6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C42H58O5 — CID 54416904

About (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 54416904) has the molecular formula C42H58O5 and a molecular weight of 642.92 g/mol. Its IUPAC name is (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 54416904
• Molecular Formula: C42H58O5
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.43
• IUPAC Name: (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: Cc1ccc(/C=C/C(=O)OCCC23CCC4(C(=O)O)CCC(C)(C)CC4C2=CCC2[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]23C)cc1C
• InChI: InChI=1S/C42H58O5/c1-27-9-10-29(25-28(27)2)11-14-35(44)47-24-23-42-22-21-41(36(45)46)20-19-37(3,4)26-31(41)30(42)12-13-33-39(7)17-16-34(43)38(5,6)32(39)15-18-40(33,42)8/h9-12,14,25,31-33H,13,15-24,26H2,1-8H3,(H,45,46)/b14-11+/t31?,32?,33?,39-,40+,41?,42?/m0/s1
• InChIKey: VYCBAVPJPWYORJ-TZJLYPJISA-N
• XLogP: 9.69
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 54416904) is (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is Cc1ccc(/C=C/C(=O)OCCC23CCC4(C(=O)O)CCC(C)(C)CC4C2=CCC2[C@@]4(C)CCC(=O)C(C)(C)C4CC[C@]23C)cc1C.

What is the InChIKey of (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is VYCBAVPJPWYORJ-TZJLYPJISA-N. The full InChI is InChI=1S/C42H58O5/c1-27-9-10-29(25-28(27)2)11-14-35(44)47-24-23-42-22-21-41(36(45)46)20-19-37(3,4)26-31(41)30(42)12-13-33-39(7)17-16-34(43)38(5,6)32(39)15-18-40(33,42)8/h9-12,14,25,31-33H,13,15-24,26H2,1-8H3,(H,45,46)/b14-11+/t31?,32?,33?,39-,40+,41?,42?/m0/s1.

What are the key properties of (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 642.92 g/mol, XLogP of 9.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 54416904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).