(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

C22H30O — CID 139263490

About (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 139263490) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• PubChem CID: 139263490
• Molecular Formula: C22H30O
• Molecular Weight: 310.48 g/mol
• Exact Mass: 310.23
• IUPAC Name: (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• SMILES: CC/C=C1\CCC2C3CCc4cc(OC)ccc4C3CC[C@]12C
• InChI: InChI=1S/C22H30O/c1-4-5-16-7-11-21-20-9-6-15-14-17(23-3)8-10-18(15)19(20)12-13-22(16,21)2/h5,8,10,14,19-21H,4,6-7,9,11-13H2,1-3H3/b16-5+/t19?,20?,21?,22-/m1/s1
• InChIKey: WEQUDKPYXKREEX-NOPGSZCMSA-N
• XLogP: 5.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	310.48
LogP ≤ 5	5.89
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,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The IUPAC name of (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (CID 139263490) is (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The canonical SMILES for (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is CC/C=C1\CCC2C3CCc4cc(OC)ccc4C3CC[C@]12C.

What is the InChIKey of (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The InChIKey is WEQUDKPYXKREEX-NOPGSZCMSA-N. The full InChI is InChI=1S/C22H30O/c1-4-5-16-7-11-21-20-9-6-15-14-17(23-3)8-10-18(15)19(20)12-13-22(16,21)2/h5,8,10,14,19-21H,4,6-7,9,11-13H2,1-3H3/b16-5+/t19?,20?,21?,22-/m1/s1.

What are the key properties of (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 310.48 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 139263490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).