(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

C33H35F5O2S — CID 88985375

IUPAC(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C[C@]1(C)[C@H](O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H35F5O2S/c1-4-28-26-15-11-22-17-23(39)12-16-25(22)29(26)27(18-31(28,2)30(40)32(34,35)33(36,37)38)21-7-5-19(6-8-21)20-9-13-24(41-3)14-10-20/h5-10,13-14,17,26-28,30,40H,4,11-12,15-16,18H2,1-3H3/t26?,27-,28?,30+,31+/m1/s1
InChIKeyTZFGKBRYUATPEJ-MUDKOERHSA-N
MW590.70 g/mol
LogP9.15
Rot. Bonds6

About (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (PubChem CID 88985375) has the molecular formula C33H35F5O2S and a molecular weight of 590.70 g/mol. Its IUPAC name is (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
PubChem CID88985375
Molecular FormulaC33H35F5O2S
Molecular Weight590.70 g/mol
Exact Mass590.23
IUPAC Name(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C[C@]1(C)[C@H](O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H35F5O2S/c1-4-28-26-15-11-22-17-23(39)12-16-25(22)29(26)27(18-31(28,2)30(40)32(34,35)33(36,37)38)21-7-5-19(6-8-21)20-9-13-24(41-3)14-10-20/h5-10,13-14,17,26-28,30,40H,4,11-12,15-16,18H2,1-3H3/t26?,27-,28?,30+,31+/m1/s1
InChIKeyTZFGKBRYUATPEJ-MUDKOERHSA-N
XLogP9.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The IUPAC name of (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (CID 88985375) is (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.
What is the SMILES notation for (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The canonical SMILES for (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is CCC1C2CCC3=CC(=O)CCC3=C2[C@@H](c2ccc(-c3ccc(SC)cc3)cc2)C[C@]1(C)[C@H](O)C(F)(F)C(F)(F)F.
What is the InChIKey of (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The InChIKey is TZFGKBRYUATPEJ-MUDKOERHSA-N. The full InChI is InChI=1S/C33H35F5O2S/c1-4-28-26-15-11-22-17-23(39)12-16-25(22)29(26)27(18-31(28,2)30(40)32(34,35)33(36,37)38)21-7-5-19(6-8-21)20-9-13-24(41-3)14-10-20/h5-10,13-14,17,26-28,30,40H,4,11-12,15-16,18H2,1-3H3/t26?,27-,28?,30+,31+/m1/s1.
What are the key properties of (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
(5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one has a molecular weight of 590.70 g/mol, XLogP of 9.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-ethyl-7-methyl-5-[4-(4-methylsulfanylphenyl)phenyl]-7-[(1S)-2,2,3,3,3-pentafluoro-1-hydroxypropyl]-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is sourced from PubChem (CID 88985375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).