(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C39H49F5O4S — CID 21138156

IUPAC(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OC5CCCCO5)c(-c5ccccc5OCCCCCSCCCC(F)(F)C(F)(F)F)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C39H49F5O4S/c1-37-21-19-27-26-15-17-33(48-35-12-5-7-23-47-35)36(29(26)14-13-28(27)31(37)16-18-34(37)45)30-10-3-4-11-32(30)46-22-6-2-8-24-49-25-9-20-38(40,41)39(42,43)44/h3-4,10-11,15,17,27-28,31,35H,2,5-9,12-14,16,18-25H2,1H3/t27-,28-,31+,35?,37+/m1/s1
InChIKeyDNYZAFUVIJLKOD-BWWJSCMJSA-N
MW708.87 g/mol
LogP10.94
Rot. Bonds14

About (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 21138156) has the molecular formula C39H49F5O4S and a molecular weight of 708.87 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID21138156
Molecular FormulaC39H49F5O4S
Molecular Weight708.87 g/mol
Exact Mass708.33
IUPAC Name(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(OC5CCCCO5)c(-c5ccccc5OCCCCCSCCCC(F)(F)C(F)(F)F)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C39H49F5O4S/c1-37-21-19-27-26-15-17-33(48-35-12-5-7-23-47-35)36(29(26)14-13-28(27)31(37)16-18-34(37)45)30-10-3-4-11-32(30)46-22-6-2-8-24-49-25-9-20-38(40,41)39(42,43)44/h3-4,10-11,15,17,27-28,31,35H,2,5-9,12-14,16,18-25H2,1H3/t27-,28-,31+,35?,37+/m1/s1
InChIKeyDNYZAFUVIJLKOD-BWWJSCMJSA-N
XLogP10.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.87
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-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)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 21138156) is (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-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)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(OC5CCCCO5)c(-c5ccccc5OCCCCCSCCCC(F)(F)C(F)(F)F)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DNYZAFUVIJLKOD-BWWJSCMJSA-N. The full InChI is InChI=1S/C39H49F5O4S/c1-37-21-19-27-26-15-17-33(48-35-12-5-7-23-47-35)36(29(26)14-13-28(27)31(37)16-18-34(37)45)30-10-3-4-11-32(30)46-22-6-2-8-24-49-25-9-20-38(40,41)39(42,43)44/h3-4,10-11,15,17,27-28,31,35H,2,5-9,12-14,16,18-25H2,1H3/t27-,28-,31+,35?,37+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 708.87 g/mol, XLogP of 10.94, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-13-methyl-3-(oxan-2-yloxy)-4-[2-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 21138156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).