(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H31F5N4O2 — CID 50996330

IUPAC(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H31F5N4O2/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29-39-41-42-40-29)28-24-13-11-23(43)16-22(24)10-12-25(28)27(30)14-15-31(30,44)32(34,35)33(36,37)38/h2-9,16,25-27,44H,10-15,17H2,1H3,(H,39,40,41,42)/t25?,26-,27?,30+,31+/m1/s1
InChIKeyDBCJSMZAFOIWNE-QWCDFDCRSA-N
MW610.63 g/mol
LogP7.36
Rot. Bonds4

About (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50996330) has the molecular formula C33H31F5N4O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID50996330
Molecular FormulaC33H31F5N4O2
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C33H31F5N4O2/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29-39-41-42-40-29)28-24-13-11-23(43)16-22(24)10-12-25(28)27(30)14-15-31(30,44)32(34,35)33(36,37)38/h2-9,16,25-27,44H,10-15,17H2,1H3,(H,39,40,41,42)/t25?,26-,27?,30+,31+/m1/s1
InChIKeyDBCJSMZAFOIWNE-QWCDFDCRSA-N
XLogP7.36
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]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 (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 50996330) is (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-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-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(-c4ccc(-c5nn[nH]n5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DBCJSMZAFOIWNE-QWCDFDCRSA-N. The full InChI is InChI=1S/C33H31F5N4O2/c1-30-17-26(20-6-2-18(3-7-20)19-4-8-21(9-5-19)29-39-41-42-40-29)28-24-13-11-23(43)16-22(24)10-12-25(28)27(30)14-15-31(30,44)32(34,35)33(36,37)38/h2-9,16,25-27,44H,10-15,17H2,1H3,(H,39,40,41,42)/t25?,26-,27?,30+,31+/m1/s1.
What are the key properties of (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 610.63 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50996330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).