(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C22H28O — CID 154999207

About (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 154999207) has the molecular formula C22H28O and a molecular weight of 308.46 g/mol. Its IUPAC name is (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 154999207
• Molecular Formula: C22H28O
• Molecular Weight: 308.46 g/mol
• Exact Mass: 308.21
• IUPAC Name: (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C=CCCC1CC(=O)[C@@]2(C)CCC3c4ccccc4CCC3C12
• InChI: InChI=1S/C22H28O/c1-3-4-7-16-14-20(23)22(2)13-12-18-17-9-6-5-8-15(17)10-11-19(18)21(16)22/h3,5-6,8-9,16,18-19,21H,1,4,7,10-14H2,2H3/t16?,18?,19?,21?,22-/m1/s1
• InChIKey: HVIWGYUZNKONER-MNAVCZCDSA-N
• XLogP: 5.30
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	308.46
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 154999207) is (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C=CCCC1CC(=O)[C@@]2(C)CCC3c4ccccc4CCC3C12.

What is the InChIKey of (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is HVIWGYUZNKONER-MNAVCZCDSA-N. The full InChI is InChI=1S/C22H28O/c1-3-4-7-16-14-20(23)22(2)13-12-18-17-9-6-5-8-15(17)10-11-19(18)21(16)22/h3,5-6,8-9,16,18-19,21H,1,4,7,10-14H2,2H3/t16?,18?,19?,21?,22-/m1/s1.

What are the key properties of (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 308.46 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154999207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).