(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H26FNO3S — CID 135070367

IUPAC(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(C(F)S(=O)(=O)c5ccccn5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26FNO3S/c1-24-12-11-18-17-7-6-16(23(25)30(28,29)22-4-2-3-13-26-22)14-15(17)5-8-19(18)20(24)9-10-21(24)27/h2-4,6-7,13-14,18-20,23H,5,8-12H2,1H3/t18-,19-,20+,23?,24+/m1/s1
InChIKeyQFJLPGLCULSPPQ-BZYQBPQOSA-N
MW427.54 g/mol
LogP4.95
Rot. Bonds3

About (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 135070367) has the molecular formula C24H26FNO3S and a molecular weight of 427.54 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID135070367
Molecular FormulaC24H26FNO3S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(C(F)S(=O)(=O)c5ccccn5)cc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26FNO3S/c1-24-12-11-18-17-7-6-16(23(25)30(28,29)22-4-2-3-13-26-22)14-15(17)5-8-19(18)20(24)9-10-21(24)27/h2-4,6-7,13-14,18-20,23H,5,8-12H2,1H3/t18-,19-,20+,23?,24+/m1/s1
InChIKeyQFJLPGLCULSPPQ-BZYQBPQOSA-N
XLogP4.95
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 135070367) is (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(C(F)S(=O)(=O)c5ccccn5)cc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is QFJLPGLCULSPPQ-BZYQBPQOSA-N. The full InChI is InChI=1S/C24H26FNO3S/c1-24-12-11-18-17-7-6-16(23(25)30(28,29)22-4-2-3-13-26-22)14-15(17)5-8-19(18)20(24)9-10-21(24)27/h2-4,6-7,13-14,18-20,23H,5,8-12H2,1H3/t18-,19-,20+,23?,24+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 427.54 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-[fluoro(pyridin-2-ylsulfonyl)methyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 135070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).