13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

C28H32F4O — CID 89027216

About 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol

13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 89027216) has the molecular formula C28H32F4O and a molecular weight of 460.56 g/mol. Its IUPAC name is 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 89027216
• Molecular Formula: C28H32F4O
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.24
• IUPAC Name: 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C=C1C=C2CCC3C(=C2CC1)C(c1ccccc1)CC1(C)C3CCC1(O)C(F)(F)C(C)(F)F
• InChI: InChI=1S/C28H32F4O/c1-17-9-11-20-19(15-17)10-12-21-23-13-14-27(33,28(31,32)26(3,29)30)25(23,2)16-22(24(20)21)18-7-5-4-6-8-18/h4-8,15,21-23,33H,1,9-14,16H2,2-3H3
• InChIKey: ZKILMKNMYZETRY-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol (CID 89027216) is 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is C=C1C=C2CCC3C(=C2CC1)C(c1ccccc1)CC1(C)C3CCC1(O)C(F)(F)C(C)(F)F.

What is the InChIKey of 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is ZKILMKNMYZETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4O/c1-17-9-11-20-19(15-17)10-12-21-23-13-14-27(33,28(31,32)26(3,29)30)25(23,2)16-22(24(20)21)18-7-5-4-6-8-18/h4-8,15,21-23,33H,1,9-14,16H2,2-3H3.

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

13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 460.56 g/mol, XLogP of 7.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-3-methylidene-11-phenyl-17-(1,1,2,2-tetrafluoropropyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 89027216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).