(10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate

C26H38O4 — CID 53394661

About (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate

(10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate (PubChem CID 53394661) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate
• PubChem CID: 53394661
• Molecular Formula: C26H38O4
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.28
• IUPAC Name: (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate
• SMILES: CCCCCCC(=O)OC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C26H38O4/c1-4-5-6-7-8-24(29)30-23-10-9-19-18-16-22(28)21-15-17(27)11-13-25(21,2)20(18)12-14-26(19,23)3/h15,18-20,23H,4-14,16H2,1-3H3
• InChIKey: MJJWFCLVIQKSSE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
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 (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate?

The IUPAC name of (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate (CID 53394661) is (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate.

What is the SMILES notation for (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate?

The canonical SMILES for (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate is CCCCCCC(=O)OC1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C.

What is the InChIKey of (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate?

The InChIKey is MJJWFCLVIQKSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-4-5-6-7-8-24(29)30-23-10-9-19-18-16-22(28)21-15-17(27)11-13-25(21,2)20(18)12-14-26(19,23)3/h15,18-20,23H,4-14,16H2,1-3H3.

What are the key properties of (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate?

(10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate has a molecular weight of 414.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) heptanoate is sourced from PubChem (CID 53394661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).