(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H36F5NO2 — CID 53346462

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1
InChIInChI=1S/C34H36F5NO2/c1-31-19-28(22-10-8-21(9-11-22)20-40(2)24-6-4-3-5-7-24)30-26-15-13-25(41)18-23(26)12-14-27(30)29(31)16-17-32(31,42)33(35,36)34(37,38)39/h3-11,18,27-29,42H,12-17,19-20H2,1-2H3/t27?,28-,29?,31+,32+/m1/s1
InChIKeyQGEDKVGIRBFDGV-VWTRGYNXSA-N
MW585.66 g/mol
LogP8.15
Rot. Bonds5

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]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 53346462) has the molecular formula C34H36F5NO2 and a molecular weight of 585.66 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53346462
Molecular FormulaC34H36F5NO2
Molecular Weight585.66 g/mol
Exact Mass585.27
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1
InChIInChI=1S/C34H36F5NO2/c1-31-19-28(22-10-8-21(9-11-22)20-40(2)24-6-4-3-5-7-24)30-26-15-13-25(41)18-23(26)12-14-27(30)29(31)16-17-32(31,42)33(35,36)34(37,38)39/h3-11,18,27-29,42H,12-17,19-20H2,1-2H3/t27?,28-,29?,31+,32+/m1/s1
InChIKeyQGEDKVGIRBFDGV-VWTRGYNXSA-N
XLogP8.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53346462) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1)c1ccccc1.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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 QGEDKVGIRBFDGV-VWTRGYNXSA-N. The full InChI is InChI=1S/C34H36F5NO2/c1-31-19-28(22-10-8-21(9-11-22)20-40(2)24-6-4-3-5-7-24)30-26-15-13-25(41)18-23(26)12-14-27(30)29(31)16-17-32(31,42)33(35,36)34(37,38)39/h3-11,18,27-29,42H,12-17,19-20H2,1-2H3/t27?,28-,29?,31+,32+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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-[4-[(N-methylanilino)methyl]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 585.66 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(N-methylanilino)methyl]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 53346462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).