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

C30H42O4 — CID 162821696

About 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (PubChem CID 162821696) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
• PubChem CID: 162821696
• Molecular Formula: C30H42O4
• Molecular Weight: 466.66 g/mol
• Exact Mass: 466.31
• IUPAC Name: 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
• SMILES: CC1=CC(CC(C)C2CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(C)C2CC4=O)OC1=O
• InChI: InChI=1S/C30H42O4/c1-17(14-19-15-18(2)26(33)34-19)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(32)27(3,4)23(28)16-22(25)31/h15,17,19-20,23H,8-14,16H2,1-7H3
• InChIKey: PUNXNTSNSVCCKV-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (CID 162821696) is 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is CC1=CC(CC(C)C2CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(C)(C)C2CC4=O)OC1=O.

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

The InChIKey is PUNXNTSNSVCCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-17(14-19-15-18(2)26(33)34-19)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(32)27(3,4)23(28)16-22(25)31/h15,17,19-20,23H,8-14,16H2,1-7H3.

What are the key properties of 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-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-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 466.66 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,10,13,14-pentamethyl-17-[1-(4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl]-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 162821696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).