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

C30H46O4 — CID 592046

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

4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid (PubChem CID 592046) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
• PubChem CID: 592046
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
• SMILES: CC1C(=O)CC(=O)C2C3(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C(=O)O
• InChI: InChI=1S/C30H46O4/c1-18-19(31)16-20(32)23-27(5)13-15-29(7)22-17-25(2,3)10-11-26(22,4)12-14-28(29,6)21(27)8-9-30(18,23)24(33)34/h18,21-23H,8-17H2,1-7H3,(H,33,34)
• InChIKey: QJGPWTXKQGCKCJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 71.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid?

The IUPAC name of 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid (CID 592046) is 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid.

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

The canonical SMILES for 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid is CC1C(=O)CC(=O)C2C3(C)CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C(=O)O.

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

The InChIKey is QJGPWTXKQGCKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-18-19(31)16-20(32)23-27(5)13-15-29(7)22-17-25(2,3)10-11-26(22,4)12-14-28(29,6)21(27)8-9-30(18,23)24(33)34/h18,21-23H,8-17H2,1-7H3,(H,33,34).

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

4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid has a molecular weight of 470.69 g/mol, XLogP of 6.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid is sourced from PubChem (CID 592046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).