1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone

C30H31F3O2 — CID 144519419

About 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone

1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone (PubChem CID 144519419) has the molecular formula C30H31F3O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone
• PubChem CID: 144519419
• Molecular Formula: C30H31F3O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone
• SMILES: C=C1C=C2CCC3C(=C2CC1)C(c1ccc(C(C)=O)cc1)CC1(C)C3CCC1(O)C#CC(F)(F)F
• InChI: InChI=1S/C30H31F3O2/c1-18-4-10-23-22(16-18)9-11-24-26-12-13-29(35,14-15-30(31,32)33)28(26,3)17-25(27(23)24)21-7-5-20(6-8-21)19(2)34/h5-8,16,24-26,35H,1,4,9-13,17H2,2-3H3
• InChIKey: XCNJTDDUMRSUSZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone (CID 144519419) is 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone is C=C1C=C2CCC3C(=C2CC1)C(c1ccc(C(C)=O)cc1)CC1(C)C3CCC1(O)C#CC(F)(F)F.

What is the InChIKey of 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone?

The InChIKey is XCNJTDDUMRSUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O2/c1-18-4-10-23-22(16-18)9-11-24-26-12-13-29(35,14-15-30(31,32)33)28(26,3)17-25(27(23)24)21-7-5-20(6-8-21)19(2)34/h5-8,16,24-26,35H,1,4,9-13,17H2,2-3H3.

What are the key properties of 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone?

1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone has a molecular weight of 480.57 g/mol, XLogP of 7.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[17-hydroxy-13-methyl-3-methylidene-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]ethanone is sourced from PubChem (CID 144519419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).