(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H33F5O3 — CID 87184845

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 87184845) has the molecular formula C30H33F5O3 and a molecular weight of 536.58 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 87184845
• Molecular Formula: C30H33F5O3
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.23
• IUPAC Name: (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)COC1
• InChI: InChI=1S/C30H33F5O3/c1-26(15-38-16-26)19-6-3-17(4-7-19)23-14-27(2)24(11-12-28(27,37)29(31,32)30(33,34)35)22-9-5-18-13-20(36)8-10-21(18)25(22)23/h3-4,6-7,13,22-24,37H,5,8-12,14-16H2,1-2H3/t22-,23+,24-,27-,28-/m0/s1
• InChIKey: PADHCVLGSVJJQV-DWFKVPPKSA-N
• XLogP: 6.80
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 87184845) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC1(c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)COC1.

What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is PADHCVLGSVJJQV-DWFKVPPKSA-N. The full InChI is InChI=1S/C30H33F5O3/c1-26(15-38-16-26)19-6-3-17(4-7-19)23-14-27(2)24(11-12-28(27,37)29(31,32)30(33,34)35)22-9-5-18-13-20(36)8-10-21(18)25(22)23/h3-4,6-7,13,22-24,37H,5,8-12,14-16H2,1-2H3/t22-,23+,24-,27-,28-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 536.58 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87184845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).