4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

C29H42O3 — CID 162828134

About 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (PubChem CID 162828134) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.

Molecular Properties

• Compound Name: 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
• PubChem CID: 162828134
• Molecular Formula: C29H42O3
• Molecular Weight: 438.65 g/mol
• Exact Mass: 438.31
• IUPAC Name: 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
• SMILES: CC(=O)C=CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
• InChI: InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3
• InChIKey: KIILAFJJEYEVJN-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?

The IUPAC name of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (CID 162828134) is 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.

What is the SMILES notation for 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?

The canonical SMILES for 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is CC(=O)C=CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3=O.

What is the InChIKey of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?

The InChIKey is KIILAFJJEYEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3.

What are the key properties of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?

4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 438.65 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 162828134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).