11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one

C28H29F5O2 — CID 88709181

IUPAC11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CC1CC2(C)C(C=CC2(O)C(F)(F)C(F)(F)F)C2CCC3CC(=O)CC(c4ccccc4)C3C12
InChIInChI=1S/C28H29F5O2/c1-3-16-15-25(2)22(11-12-26(25,35)27(29,30)28(31,32)33)20-10-9-18-13-19(34)14-21(24(18)23(16)20)17-7-5-4-6-8-17/h1,4-8,11-12,16,18,20-24,35H,9-10,13-15H2,2H3
InChIKeyWBZLCILKTWVRND-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.17
Rot. Bonds2

About 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one

11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88709181) has the molecular formula C28H29F5O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID88709181
Molecular FormulaC28H29F5O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC#CC1CC2(C)C(C=CC2(O)C(F)(F)C(F)(F)F)C2CCC3CC(=O)CC(c4ccccc4)C3C12
InChIInChI=1S/C28H29F5O2/c1-3-16-15-25(2)22(11-12-26(25,35)27(29,30)28(31,32)33)20-10-9-18-13-19(34)14-21(24(18)23(16)20)17-7-5-4-6-8-17/h1,4-8,11-12,16,18,20-24,35H,9-10,13-15H2,2H3
InChIKeyWBZLCILKTWVRND-UHFFFAOYSA-N
XLogP6.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one (CID 88709181) is 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one is C#CC1CC2(C)C(C=CC2(O)C(F)(F)C(F)(F)F)C2CCC3CC(=O)CC(c4ccccc4)C3C12.
What is the InChIKey of 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WBZLCILKTWVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F5O2/c1-3-16-15-25(2)22(11-12-26(25,35)27(29,30)28(31,32)33)20-10-9-18-13-19(34)14-21(24(18)23(16)20)17-7-5-4-6-8-17/h1,4-8,11-12,16,18,20-24,35H,9-10,13-15H2,2H3.
What are the key properties of 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one?
11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 492.53 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethynyl-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1-phenyl-1,2,4,5,6,7,8,9,10,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88709181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).