(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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

C32H39F5N2O4S — CID 53343491

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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
SMILESC[C@]12C[C@H](c3ccc(CN4CCN(S(C)(=O)=O)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/C32H39F5N2O4S/c1-29-18-26(21-5-3-20(4-6-21)19-38-13-15-39(16-14-38)44(2,42)43)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-/m0/s1
InChIKeyCEMQFXVLAMAMFZ-ZHAKMVSLSA-N
MW642.73 g/mol
LogP5.59
Rot. Bonds5

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 53343491) has the molecular formula C32H39F5N2O4S and a molecular weight of 642.73 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 CID53343491
Molecular FormulaC32H39F5N2O4S
Molecular Weight642.73 g/mol
Exact Mass642.26
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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
SMILESC[C@]12C[C@H](c3ccc(CN4CCN(S(C)(=O)=O)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/C32H39F5N2O4S/c1-29-18-26(21-5-3-20(4-6-21)19-38-13-15-39(16-14-38)44(2,42)43)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-/m0/s1
InChIKeyCEMQFXVLAMAMFZ-ZHAKMVSLSA-N
XLogP5.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfonylpiperazin-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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 53343491) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 C[C@]12C[C@H](c3ccc(CN4CCN(S(C)(=O)=O)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,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 CEMQFXVLAMAMFZ-ZHAKMVSLSA-N. The full InChI is InChI=1S/C32H39F5N2O4S/c1-29-18-26(21-5-3-20(4-6-21)19-38-13-15-39(16-14-38)44(2,42)43)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-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 642.73 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-[(4-methylsulfonylpiperazin-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 53343491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).