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

C30H33F5O2 — CID 50997576

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(c2cccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)c2)CC1
InChIInChI=1S/C30H33F5O2/c1-26(12-13-26)19-5-3-4-17(14-19)23-16-27(2)24(10-11-28(27,37)29(31,32)30(33,34)35)22-8-6-18-15-20(36)7-9-21(18)25(22)23/h3-5,14-15,22-24,37H,6-13,16H2,1-2H3/t22?,23-,24?,27+,28+/m1/s1
InChIKeyBOKHZNWTOYFTOS-JJCJVZBMSA-N
MW520.58 g/mol
LogP7.57
Rot. Bonds3

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

(11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 50997576) has the molecular formula C30H33F5O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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(11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID50997576
Molecular FormulaC30H33F5O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(c2cccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)c2)CC1
InChIInChI=1S/C30H33F5O2/c1-26(12-13-26)19-5-3-4-17(14-19)23-16-27(2)24(10-11-28(27,37)29(31,32)30(33,34)35)22-8-6-18-15-20(36)7-9-21(18)25(22)23/h3-5,14-15,22-24,37H,6-13,16H2,1-2H3/t22?,23-,24?,27+,28+/m1/s1
InChIKeyBOKHZNWTOYFTOS-JJCJVZBMSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50997576) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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(c2cccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)c2)CC1.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 BOKHZNWTOYFTOS-JJCJVZBMSA-N. The full InChI is InChI=1S/C30H33F5O2/c1-26(12-13-26)19-5-3-4-17(14-19)23-16-27(2)24(10-11-28(27,37)29(31,32)30(33,34)35)22-8-6-18-15-20(36)7-9-21(18)25(22)23/h3-5,14-15,22-24,37H,6-13,16H2,1-2H3/t22?,23-,24?,27+,28+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 520.58 g/mol, XLogP of 7.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[3-(1-methylcyclopropyl)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 50997576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).