(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

C28H32F5NO3 — CID 45270774

IUPAC(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3/t21-,22-,24+,25-,26-/m0/s1
InChIKeyZXXGFBBNJBARSN-AWTHMBSUSA-N
MW525.56 g/mol
LogP6.16
Rot. Bonds3

About (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 45270774) has the molecular formula C28H32F5NO3 and a molecular weight of 525.56 g/mol. Its IUPAC name is (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
PubChem CID45270774
Molecular FormulaC28H32F5NO3
Molecular Weight525.56 g/mol
Exact Mass525.23
IUPAC Name(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
SMILESCN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3/t21-,22-,24+,25-,26-/m0/s1
InChIKeyZXXGFBBNJBARSN-AWTHMBSUSA-N
XLogP6.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-methyloxetan-3-yl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87184845
4-[(11S,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 123255624
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethylbenzenesulfonamide
CID 87338420
(8S,11R,13S,14S,17S)-17-hydroxy-11-[4-(1-hydroxyethyl)phenyl]-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 18346565
(8S,11R,13S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138642914
(8S,11R,13S,14S,17R)-11-[4-(diethylaminomethyl)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 89314576
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylsulfanylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 87338232
(8S,11R,13S,14S,17S)-11-[4-(4-fluorophenyl)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 87844992
4-[4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 87338138
4-[4-[(17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-N,N-dimethylbenzenesulfonamide
CID 148506994
(17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-en-2-yl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90393058
(1S,2S,5R,6R,9R)-5-hydroxy-9-(4-methoxyphenyl)-6-methyl-5-prop-1-ynyl-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one
CID 45267360

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one (CID 45270774) is (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is CN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is ZXXGFBBNJBARSN-AWTHMBSUSA-N. The full InChI is InChI=1S/C28H32F5NO3/c1-25-15-37-24(16-4-7-18(8-5-16)34(2)3)23-20-11-9-19(35)14-17(20)6-10-21(23)22(25)12-13-26(25,36)27(29,30)28(31,32)33/h4-5,7-8,14,21-22,24,36H,6,9-13,15H2,1-3H3/t21-,22-,24+,25-,26-/m0/s1.
What are the key properties of (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 525.56 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6R,9R)-9-[4-(dimethylamino)phenyl]-5-hydroxy-6-methyl-5-(1,1,2,2,2-pentafluoroethyl)-8-oxatetracyclo[8.8.0.02,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 45270774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).