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

C35H37F5N4O3 — CID 89438053

IUPAC(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(C(=O)N4CCN(c5cnccn5)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H37F5N4O3/c1-32-19-27(21-2-4-22(5-3-21)31(46)44-16-14-43(15-17-44)29-20-41-12-13-42-29)30-25-9-7-24(45)18-23(25)6-8-26(30)28(32)10-11-33(32,47)34(36,37)35(38,39)40/h2-5,12-13,18,20,26-28,47H,6-11,14-17,19H2,1H3/t26-,27+,28-,32-,33+/m0/s1
InChIKeyNTRVVKSKBRTVKN-ODIWJFPJSA-N
MW656.70 g/mol
LogP6.27
Rot. Bonds4

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

(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 89438053) has the molecular formula C35H37F5N4O3 and a molecular weight of 656.70 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID89438053
Molecular FormulaC35H37F5N4O3
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Name(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(C(=O)N4CCN(c5cnccn5)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C35H37F5N4O3/c1-32-19-27(21-2-4-22(5-3-21)31(46)44-16-14-43(15-17-44)29-20-41-12-13-42-29)30-25-9-7-24(45)18-23(25)6-8-26(30)28(32)10-11-33(32,47)34(36,37)35(38,39)40/h2-5,12-13,18,20,26-28,47H,6-11,14-17,19H2,1H3/t26-,27+,28-,32-,33+/m0/s1
InChIKeyNTRVVKSKBRTVKN-ODIWJFPJSA-N
XLogP6.27
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-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,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 89438053) is (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-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,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(C(=O)N4CCN(c5cnccn5)CC4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NTRVVKSKBRTVKN-ODIWJFPJSA-N. The full InChI is InChI=1S/C35H37F5N4O3/c1-32-19-27(21-2-4-22(5-3-21)31(46)44-16-14-43(15-17-44)29-20-41-12-13-42-29)30-25-9-7-24(45)18-23(25)6-8-26(30)28(32)10-11-33(32,47)34(36,37)35(38,39)40/h2-5,12-13,18,20,26-28,47H,6-11,14-17,19H2,1H3/t26-,27+,28-,32-,33+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 656.70 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89438053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).