2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid

C28H40O8 — CID 162997255

About 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid

2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid (PubChem CID 162997255) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid.

Molecular Properties

• Compound Name: 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
• PubChem CID: 162997255
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid
• SMILES: CC(CC(=O)CC(C)C1CC(=O)C2C3=C(C(=O)C(O)C21)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O
• InChI: InChI=1S/C28H40O8/c1-12(8-14(29)9-13(2)26(35)36)15-10-16(30)21-20(15)24(33)25(34)23-22(21)17(31)11-18-27(3,4)19(32)6-7-28(18,23)5/h12-13,15,17-21,24,31-33H,6-11H2,1-5H3,(H,35,36)
• InChIKey: HGPQXRRHUPWBNV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid?

The IUPAC name of 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid (CID 162997255) is 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid.

What is the SMILES notation for 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid?

The canonical SMILES for 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid is CC(CC(=O)CC(C)C1CC(=O)C2C3=C(C(=O)C(O)C21)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O.

What is the InChIKey of 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid?

The InChIKey is HGPQXRRHUPWBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-12(8-14(29)9-13(2)26(35)36)15-10-16(30)21-20(15)24(33)25(34)23-22(21)17(31)11-18-27(3,4)19(32)6-7-28(18,23)5/h12-13,15,17-21,24,31-33H,6-11H2,1-5H3,(H,35,36).

What are the key properties of 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid?

2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid has a molecular weight of 504.62 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-oxo-6-(3,7,12-trihydroxy-4,4,10-trimethyl-11,15-dioxo-2,3,5,6,7,12,13,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid is sourced from PubChem (CID 162997255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).