(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H30F5NO2 — CID 129304842

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304842) has the molecular formula C29H30F5NO2 and a molecular weight of 519.55 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304842
• Molecular Formula: C29H30F5NO2
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.22
• IUPAC Name: (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1
• InChI: InChI=1S/C29H30F5NO2/c1-27-15-21(26-23(30)13-17(35(2)3)14-24(26)31)25-19-7-5-18(36)12-16(19)4-6-20(25)22(27)8-9-28(27,37)10-11-29(32,33)34/h12-14,20-22,37H,4-9,15H2,1-3H3/t20-,21-,22-,27-,28+/m0/s1
• InChIKey: NKSFXNAJLJRBND-PQNOGITASA-N
• XLogP: 6.23
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304842) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)c1cc(F)c([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)c(F)c1.

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

The InChIKey is NKSFXNAJLJRBND-PQNOGITASA-N. The full InChI is InChI=1S/C29H30F5NO2/c1-27-15-21(26-23(30)13-17(35(2)3)14-24(26)31)25-19-7-5-18(36)12-16(19)4-6-20(25)22(27)8-9-28(27,37)10-11-29(32,33)34/h12-14,20-22,37H,4-9,15H2,1-3H3/t20-,21-,22-,27-,28+/m0/s1.

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

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 519.55 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).