(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate

C28H32F6NO2- — CID 163585036

IUPAC(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate
SMILESC[C@]12CCC(O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2/C([O-])=N/c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C28H33F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,17-20,22,36H,3,5,7-12H2,1-2H3,(H,35,37)/p-1/t17?,18?,19?,20?,22-,25+,26+/m1/s1
InChIKeyGKTRKMIDLZRFEV-UAXGLANSSA-M
MW528.56 g/mol
LogP7.05
Rot. Bonds2

About (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate

(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate (PubChem CID 163585036) has the molecular formula C28H32F6NO2- and a molecular weight of 528.56 g/mol. Its IUPAC name is (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate.

Molecular Properties

Compound Name(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate
PubChem CID163585036
Molecular FormulaC28H32F6NO2-
Molecular Weight528.56 g/mol
Exact Mass528.23
IUPAC Name(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate
SMILESC[C@]12CCC(O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2/C([O-])=N/c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C28H33F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,17-20,22,36H,3,5,7-12H2,1-2H3,(H,35,37)/p-1/t17?,18?,19?,20?,22-,25+,26+/m1/s1
InChIKeyGKTRKMIDLZRFEV-UAXGLANSSA-M
XLogP7.05
TPSA55.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-phenylimino-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 122190078
(13S,17S)-3-isocyano-13-methyl-4-(trifluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 57575152
(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboximidate
CID 141823721
(3S,10R,13S)-17-(4,5-dihydro-3H-1-benzazepin-3-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161291052
(1S,2S,7R,10S,11S,14S)-20-tert-butyl-10,14-dimethyl-16-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosa-15,17(22),18,20-tetraen-7-ol
CID 10669771

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate?
The IUPAC name of (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate (CID 163585036) is (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate.
What is the SMILES notation for (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate?
The canonical SMILES for (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate is C[C@]12CCC(O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2/C([O-])=N/c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate?
The InChIKey is GKTRKMIDLZRFEV-UAXGLANSSA-M. The full InChI is InChI=1S/C28H33F6NO2/c1-25-11-9-17(36)13-15(25)3-5-18-19-7-8-22(26(19,2)12-10-20(18)25)24(37)35-23-14-16(27(29,30)31)4-6-21(23)28(32,33)34/h4,6,13-14,17-20,22,36H,3,5,7-12H2,1-2H3,(H,35,37)/p-1/t17?,18?,19?,20?,22-,25+,26+/m1/s1.
What are the key properties of (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate?
(10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate has a molecular weight of 528.56 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,17S)-N-[2,5-bis(trifluoromethyl)phenyl]-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboximidate is sourced from PubChem (CID 163585036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).