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

C35H46F5N3O2 — CID 53344824

IUPAC(11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)CCN1CCN(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/C35H46F5N3O2/c1-32-21-29(24-6-4-23(5-7-24)22-43-18-16-42(17-19-43)15-14-41(2)3)31-27-11-9-26(44)20-25(27)8-10-28(31)30(32)12-13-33(32,45)34(36,37)35(38,39)40/h4-7,20,28-30,45H,8-19,21-22H2,1-3H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyXEESNLQHACUMRV-UQJPFXGCSA-N
MW635.76 g/mol
LogP6.19
Rot. Bonds7

About (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 53344824) has the molecular formula C35H46F5N3O2 and a molecular weight of 635.76 g/mol. Its IUPAC name is (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID53344824
Molecular FormulaC35H46F5N3O2
Molecular Weight635.76 g/mol
Exact Mass635.35
IUPAC Name(11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(C)CCN1CCN(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/C35H46F5N3O2/c1-32-21-29(24-6-4-23(5-7-24)22-43-18-16-42(17-19-43)15-14-41(2)3)31-27-11-9-26(44)20-25(27)8-10-28(31)30(32)12-13-33(32,45)34(36,37)35(38,39)40/h4-7,20,28-30,45H,8-19,21-22H2,1-3H3/t28?,29-,30?,32+,33+/m1/s1
InChIKeyXEESNLQHACUMRV-UQJPFXGCSA-N
XLogP6.19
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 53344824) is (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(C)CCN1CCN(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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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 XEESNLQHACUMRV-UQJPFXGCSA-N. The full InChI is InChI=1S/C35H46F5N3O2/c1-32-21-29(24-6-4-23(5-7-24)22-43-18-16-42(17-19-43)15-14-41(2)3)31-27-11-9-26(44)20-25(27)8-10-28(31)30(32)12-13-33(32,45)34(36,37)35(38,39)40/h4-7,20,28-30,45H,8-19,21-22H2,1-3H3/t28?,29-,30?,32+,33+/m1/s1.
What are the key properties of (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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 635.76 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-11-[4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]phenyl]-17-hydroxy-13-methyl-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 53344824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).