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

C32H39F5N2O2 — CID 53345274

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C32H39F5N2O2/c1-29-18-26(21-5-3-20(4-6-21)19-39-15-13-38(2)14-16-39)28-24-10-8-23(40)17-22(24)7-9-25(28)27(29)11-12-30(29,41)31(33,34)32(35,36)37/h3-6,17,25-27,41H,7-16,18-19H2,1-2H3/t25?,26-,27?,29+,30+/m1/s1
InChIKeyGVUVLGVOIDMZSS-BDQXMMFTSA-N
MW578.67 g/mol
LogP6.26
Rot. Bonds4

About (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 53345274) has the molecular formula C32H39F5N2O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 CID53345274
Molecular FormulaC32H39F5N2O2
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN1CCN(Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1
InChIInChI=1S/C32H39F5N2O2/c1-29-18-26(21-5-3-20(4-6-21)19-39-15-13-38(2)14-16-39)28-24-10-8-23(40)17-22(24)7-9-25(28)27(29)11-12-30(29,41)31(33,34)32(35,36)37/h3-6,17,25-27,41H,7-16,18-19H2,1-2H3/t25?,26-,27?,29+,30+/m1/s1
InChIKeyGVUVLGVOIDMZSS-BDQXMMFTSA-N
XLogP6.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)methyl]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 (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 53345274) is (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 CN1CCN(Cc2ccc([C@H]3C[C@@]4(C)C(CC[C@@]4(O)C(F)(F)C(F)(F)F)C4CCC5=CC(=O)CCC5=C43)cc2)CC1.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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 GVUVLGVOIDMZSS-BDQXMMFTSA-N. The full InChI is InChI=1S/C32H39F5N2O2/c1-29-18-26(21-5-3-20(4-6-21)19-39-15-13-38(2)14-16-39)28-24-10-8-23(40)17-22(24)7-9-25(28)27(29)11-12-30(29,41)31(33,34)32(35,36)37/h3-6,17,25-27,41H,7-16,18-19H2,1-2H3/t25?,26-,27?,29+,30+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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 578.67 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylpiperazin-1-yl)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 53345274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).