2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid

C38H60O5 — CID 163089466

About 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid

2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 163089466) has the molecular formula C38H60O5 and a molecular weight of 596.89 g/mol. Its IUPAC name is 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 163089466
• Molecular Formula: C38H60O5
• Molecular Weight: 596.89 g/mol
• Exact Mass: 596.44
• IUPAC Name: 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C
• InChI: InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42)
• InChIKey: JKDKWICYSPHZGM-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 163089466) is 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid is CCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C.

What is the InChIKey of 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is JKDKWICYSPHZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O5/c1-9-10-11-12-13-14-30(40)43-29-16-17-35(6)28(34(29,4)5)15-18-37(8)31(35)27(39)23-25-26-24-33(2,3)19-21-38(26,32(41)42)22-20-36(25,37)7/h23,26,28-29,31H,9-22,24H2,1-8H3,(H,41,42).

What are the key properties of 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid?

2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 596.89 g/mol, XLogP of 9.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,6a,6b,9,9,12a-heptamethyl-10-octanoyloxy-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 163089466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).