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

C32H37F5N2O3 — CID 53344817

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C32H37F5N2O3/c1-29-18-25(19-3-5-20(6-4-19)28(41)39-15-13-38(2)14-16-39)27-23-10-8-22(40)17-21(23)7-9-24(27)26(29)11-12-30(29,42)31(33,34)32(35,36)37/h3-6,17,24-26,42H,7-16,18H2,1-2H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyOAEVJYCYWLEENA-GJDJGZIVSA-N
MW592.65 g/mol
LogP5.90
Rot. Bonds3

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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 53344817) has the molecular formula C32H37F5N2O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53344817
Molecular FormulaC32H37F5N2O3
Molecular Weight592.65 g/mol
Exact Mass592.27
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C32H37F5N2O3/c1-29-18-25(19-3-5-20(6-4-19)28(41)39-15-13-38(2)14-16-39)27-23-10-8-22(40)17-21(23)7-9-24(27)26(29)11-12-30(29,42)31(33,34)32(35,36)37/h3-6,17,24-26,42H,7-16,18H2,1-2H3/t24-,25+,26-,29-,30-/m0/s1
InChIKeyOAEVJYCYWLEENA-GJDJGZIVSA-N
XLogP5.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53344817) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN1CCN(C(=O)c2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 OAEVJYCYWLEENA-GJDJGZIVSA-N. The full InChI is InChI=1S/C32H37F5N2O3/c1-29-18-25(19-3-5-20(6-4-19)28(41)39-15-13-38(2)14-16-39)27-23-10-8-22(40)17-21(23)7-9-24(27)26(29)11-12-30(29,42)31(33,34)32(35,36)37/h3-6,17,24-26,42H,7-16,18H2,1-2H3/t24-,25+,26-,29-,30-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 592.65 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(4-methylpiperazine-1-carbonyl)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 53344817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).