4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one

C30H46O — CID 162906292

About 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one

4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one (PubChem CID 162906292) has the molecular formula C30H46O and a molecular weight of 422.70 g/mol. Its IUPAC name is 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one
• PubChem CID: 162906292
• Molecular Formula: C30H46O
• Molecular Weight: 422.70 g/mol
• Exact Mass: 422.35
• IUPAC Name: 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one
• SMILES: CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5=CCC43C)C2C1
• InChI: InChI=1S/C30H46O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,11,21,23H,10,12-19H2,1-8H3
• InChIKey: HANKWAXOCUEZTC-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.70
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one?

The IUPAC name of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one (CID 162906292) is 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one.

What is the SMILES notation for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one?

The canonical SMILES for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one is CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5=CCC43C)C2C1.

What is the InChIKey of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one?

The InChIKey is HANKWAXOCUEZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,11,21,23H,10,12-19H2,1-8H3.

What are the key properties of 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one?

4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one has a molecular weight of 422.70 g/mol, XLogP of 8.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,6a,6b,8a,11,11,14b-octamethyl-2,6,7,8,9,10,12,12a,14,14a-decahydro-1H-picen-3-one is sourced from PubChem (CID 162906292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).