(5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H24F12O2 — CID 154287060

About (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154287060) has the molecular formula C25H24F12O2 and a molecular weight of 584.44 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 154287060
• Molecular Formula: C25H24F12O2
• Molecular Weight: 584.44 g/mol
• Exact Mass: 584.16
• IUPAC Name: (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12CC(=C(C(F)(F)F)C(F)(F)F)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=C(C(F)(F)F)C(F)(F)F)C[C@@H]12
• InChI: InChI=1S/C25H24F12O2/c1-20-6-5-14-11(15(20)8-12(19(20)39)17(22(26,27)28)23(29,30)31)4-3-10-7-16(38)13(9-21(10,14)2)18(24(32,33)34)25(35,36)37/h10-11,14-15H,3-9H2,1-2H3/t10-,11+,14-,15-,20-,21-/m0/s1
• InChIKey: KQVVSZVYCHDSGC-RJDZXMCRSA-N
• XLogP: 8.23
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.44
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 154287060) is (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC(=C(C(F)(F)F)C(F)(F)F)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)C(=C(C(F)(F)F)C(F)(F)F)C[C@@H]12.

What is the InChIKey of (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is KQVVSZVYCHDSGC-RJDZXMCRSA-N. The full InChI is InChI=1S/C25H24F12O2/c1-20-6-5-14-11(15(20)8-12(19(20)39)17(22(26,27)28)23(29,30)31)4-3-10-7-16(38)13(9-21(10,14)2)18(24(32,33)34)25(35,36)37/h10-11,14-15H,3-9H2,1-2H3/t10-,11+,14-,15-,20-,21-/m0/s1.

What are the key properties of (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?

(5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 584.44 g/mol, XLogP of 8.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,9S,10S,13S,14S)-2,16-bis(1,1,1,3,3,3-hexafluoropropan-2-ylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154287060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).