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

C24H30Br2O4 — CID 3746601

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

[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 3746601) has the molecular formula C24H30Br2O4 and a molecular weight of 542.31 g/mol. Its IUPAC name is [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 3746601
• Molecular Formula: C24H30Br2O4
• Molecular Weight: 542.31 g/mol
• Exact Mass: 540.05
• IUPAC Name: [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)C1CCC2C3CC(=C(Br)Br)C4=CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C24H30Br2O4/c1-13(27)30-12-21(29)19-5-4-17-15-11-16(22(25)26)20-10-14(28)6-8-24(20,3)18(15)7-9-23(17,19)2/h10,15,17-19H,4-9,11-12H2,1-3H3
• InChIKey: JPVGLIYLQABYQV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.31
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 3746601) is [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

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

The canonical SMILES for [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1CCC2C3CC(=C(Br)Br)C4=CC(=O)CCC4(C)C3CCC12C.

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

The InChIKey is JPVGLIYLQABYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2O4/c1-13(27)30-12-21(29)19-5-4-17-15-11-16(22(25)26)20-10-14(28)6-8-24(20,3)18(15)7-9-23(17,19)2/h10,15,17-19H,4-9,11-12H2,1-3H3.

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

[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 542.31 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 3746601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).