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

C37H54F5NO3S — CID 22941810

IUPAC(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H54F5NO3S/c1-35-18-16-30-29-13-12-28(46-33-11-5-7-21-45-33)25-27(29)24-26(34(30)31(35)14-15-32(35)44)10-4-3-6-19-43(2)20-9-23-47-22-8-17-36(38,39)37(40,41)42/h12-13,25-26,30-31,33-34H,3-11,14-24H2,1-2H3/t26-,30-,31+,33?,34-,35+/m1/s1
InChIKeyNWMXLINCGBOIFS-COENJRCCSA-N
MW687.90 g/mol
LogP9.84
Rot. Bonds16

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

(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22941810) has the molecular formula C37H54F5NO3S and a molecular weight of 687.90 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID22941810
Molecular FormulaC37H54F5NO3S
Molecular Weight687.90 g/mol
Exact Mass687.37
IUPAC Name(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12)CCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C37H54F5NO3S/c1-35-18-16-30-29-13-12-28(46-33-11-5-7-21-45-33)25-27(29)24-26(34(30)31(35)14-15-32(35)44)10-4-3-6-19-43(2)20-9-23-47-22-8-17-36(38,39)37(40,41)42/h12-13,25-26,30-31,33-34H,3-11,14-24H2,1-2H3/t26-,30-,31+,33?,34-,35+/m1/s1
InChIKeyNWMXLINCGBOIFS-COENJRCCSA-N
XLogP9.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 59.84
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 (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-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 (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22941810) is (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CN(CCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12)CCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NWMXLINCGBOIFS-COENJRCCSA-N. The full InChI is InChI=1S/C37H54F5NO3S/c1-35-18-16-30-29-13-12-28(46-33-11-5-7-21-45-33)25-27(29)24-26(34(30)31(35)14-15-32(35)44)10-4-3-6-19-43(2)20-9-23-47-22-8-17-36(38,39)37(40,41)42/h12-13,25-26,30-31,33-34H,3-11,14-24H2,1-2H3/t26-,30-,31+,33?,34-,35+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 687.90 g/mol, XLogP of 9.84, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]amino]pentyl]-3-(oxan-2-yloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22941810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).