4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline

C41H53F4N — CID 130350058

IUPAC4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline
SMILESCC1(C)CCC2(CCC3=C4C(c5ccc(-c6ccc(N)cc6)cc5)CC5(C)C(CC[C@@]5(C)C(C)(F)C(F)(F)F)C4CCC3C2)CC1
InChIInChI=1S/C41H53F4N/c1-36(2)20-22-40(23-21-36)19-16-31-29(24-40)12-15-32-34-17-18-38(4,39(5,42)41(43,44)45)37(34,3)25-33(35(31)32)28-8-6-26(7-9-28)27-10-13-30(46)14-11-27/h6-11,13-14,29,32-34H,12,15-25,46H2,1-5H3/t29?,32?,33?,34?,37?,38-,39?/m1/s1
InChIKeyPUHMRPXIHMPRFF-XYDKTXODSA-N
MW635.87 g/mol
LogP12.23
Rot. Bonds3

About 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline

4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline (PubChem CID 130350058) has the molecular formula C41H53F4N and a molecular weight of 635.87 g/mol. Its IUPAC name is 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline
PubChem CID130350058
Molecular FormulaC41H53F4N
Molecular Weight635.87 g/mol
Exact Mass635.41
IUPAC Name4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline
SMILESCC1(C)CCC2(CCC3=C4C(c5ccc(-c6ccc(N)cc6)cc5)CC5(C)C(CC[C@@]5(C)C(C)(F)C(F)(F)F)C4CCC3C2)CC1
InChIInChI=1S/C41H53F4N/c1-36(2)20-22-40(23-21-36)19-16-31-29(24-40)12-15-32-34-17-18-38(4,39(5,42)41(43,44)45)37(34,3)25-33(35(31)32)28-8-6-26(7-9-28)27-10-13-30(46)14-11-27/h6-11,13-14,29,32-34H,12,15-25,46H2,1-5H3/t29?,32?,33?,34?,37?,38-,39?/m1/s1
InChIKeyPUHMRPXIHMPRFF-XYDKTXODSA-N
XLogP12.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 512.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline with MolForge

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Related Compounds

4-[4-[(17R)-13,17-dimethyl-3-methylidene-17-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]benzenethiol
CID 130350051
methyl 4-[4-[17'-hydroxy-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-11'-yl]phenyl]benzoate
CID 123860603
(11'R)-11'-(4-hydroxyphenyl)-5,5,13'-trimethyl-16'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 163786121
(5'R,8'S,11'R,13'S,14'S,17'S)-11'-(4-cyclopropylphenyl)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 88994870
1-tert-butyl-3-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
CID 88849705
13-methyl-11-(4-methylsulfanylphenyl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 145160715
1-[13'-methyl-11'-(4-methylphenyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 145095719
5,5,13'-trimethyl-11'-[4-(4-sulfanylphenyl)phenyl]-17'-(1,1,2,2-tetrafluoropropyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 123741390
(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-[(8S,11R,13S,14S,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]benzamide
CID 53343490
(13'S)-11'-[4-(dimethylamino)phenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol;prop-1-yne
CID 166488298
(5'S,8'S,11'R,13'S,14'S,17'S)-11'-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-17'-ethynyl-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 88682552

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline?
The IUPAC name of 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline (CID 130350058) is 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline.
What is the SMILES notation for 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline?
The canonical SMILES for 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline is CC1(C)CCC2(CCC3=C4C(c5ccc(-c6ccc(N)cc6)cc5)CC5(C)C(CC[C@@]5(C)C(C)(F)C(F)(F)F)C4CCC3C2)CC1.
What is the InChIKey of 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline?
The InChIKey is PUHMRPXIHMPRFF-XYDKTXODSA-N. The full InChI is InChI=1S/C41H53F4N/c1-36(2)20-22-40(23-21-36)19-16-31-29(24-40)12-15-32-34-17-18-38(4,39(5,42)41(43,44)45)37(34,3)25-33(35(31)32)28-8-6-26(7-9-28)27-10-13-30(46)14-11-27/h6-11,13-14,29,32-34H,12,15-25,46H2,1-5H3/t29?,32?,33?,34?,37?,38-,39?/m1/s1.
What are the key properties of 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline?
4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline has a molecular weight of 635.87 g/mol, XLogP of 12.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(17R)-1',1',13,17-tetramethyl-17-(1,1,1,2-tetrafluoropropan-2-yl)spiro[1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4'-cyclohexane]-11-yl]phenyl]aniline is sourced from PubChem (CID 130350058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).