2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride

C22H29ClO2 — CID 88728329

About 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride

2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride (PubChem CID 88728329) has the molecular formula C22H29ClO2 and a molecular weight of 360.93 g/mol. Its IUPAC name is 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride.

Molecular Properties

• Compound Name: 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
• PubChem CID: 88728329
• Molecular Formula: C22H29ClO2
• Molecular Weight: 360.93 g/mol
• Exact Mass: 360.19
• IUPAC Name: 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride
• SMILES: CC(C(=O)Cl)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C22H29ClO2/c1-13(20(23)25)17-6-7-18-16-5-4-14-12-15(24)8-10-21(14,2)19(16)9-11-22(17,18)3/h12,16,18-19H,4-11H2,1-3H3/t16?,18?,19?,21-,22+/m0/s1
• InChIKey: VSOQBMAEDDWHFN-FNPUGNHUSA-N
• XLogP: 5.60
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.93
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride?

The IUPAC name of 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride (CID 88728329) is 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride.

What is the SMILES notation for 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride?

The canonical SMILES for 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride is CC(C(=O)Cl)=C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride?

The InChIKey is VSOQBMAEDDWHFN-FNPUGNHUSA-N. The full InChI is InChI=1S/C22H29ClO2/c1-13(20(23)25)17-6-7-18-16-5-4-14-12-15(24)8-10-21(14,2)19(16)9-11-22(17,18)3/h12,16,18-19H,4-11H2,1-3H3/t16?,18?,19?,21-,22+/m0/s1.

What are the key properties of 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride?

2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride has a molecular weight of 360.93 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,13S)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]propanoyl chloride is sourced from PubChem (CID 88728329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).