4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane

C30H45N — CID 171642821

IUPAC4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
SMILESCC.C[C@H]1CC[C@@H]2C3CC[C@]4(C)C(CCc5ccc(C#N)cc5)CCC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H39N.C2H6/c1-19-3-12-24-22(17-19)9-13-26-25(24)15-16-28(2)23(11-14-27(26)28)10-8-20-4-6-21(18-29)7-5-20;1-2/h4-7,19,22-27H,3,8-17H2,1-2H3;1-2H3/t19-,22+,23?,24-,25?,26+,27?,28+;/m0./s1
InChIKeyZZBCDEXXARZUSW-MSLUIOKLSA-N
MW419.70 g/mol
LogP8.42
Rot. Bonds3

About 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane

4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane (PubChem CID 171642821) has the molecular formula C30H45N and a molecular weight of 419.70 g/mol. Its IUPAC name is 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane.

Molecular Properties

Compound Name4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
PubChem CID171642821
Molecular FormulaC30H45N
Molecular Weight419.70 g/mol
Exact Mass419.36
IUPAC Name4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
SMILESCC.C[C@H]1CC[C@@H]2C3CC[C@]4(C)C(CCc5ccc(C#N)cc5)CCC4[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C28H39N.C2H6/c1-19-3-12-24-22(17-19)9-13-26-25(24)15-16-28(2)23(11-14-27(26)28)10-8-20-4-6-21(18-29)7-5-20;1-2/h4-7,19,22-27H,3,8-17H2,1-2H3;1-2H3/t19-,22+,23?,24-,25?,26+,27?,28+;/m0./s1
InChIKeyZZBCDEXXARZUSW-MSLUIOKLSA-N
XLogP8.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.70
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane with MolForge

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Related Compounds

4-[1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethylamino]benzonitrile
CID 146659464
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643236
1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
CID 156859421
(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane
CID 145442981
N-[[(13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]benzamide
CID 146659799
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
1-[2-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-methylpropyl]pyrazole-4-carbonitrile;methoxymethane
CID 155733161
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
carbonic acid;1-[2-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile;ethane
CID 156845765
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 22886911
4-[[(3S,5R,8R,10S,13S,17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methylamino]-3-methylbenzonitrile
CID 174138369

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane?
The IUPAC name of 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane (CID 171642821) is 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane.
What is the SMILES notation for 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane?
The canonical SMILES for 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane is CC.C[C@H]1CC[C@@H]2C3CC[C@]4(C)C(CCc5ccc(C#N)cc5)CCC4[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane?
The InChIKey is ZZBCDEXXARZUSW-MSLUIOKLSA-N. The full InChI is InChI=1S/C28H39N.C2H6/c1-19-3-12-24-22(17-19)9-13-26-25(24)15-16-28(2)23(11-14-27(26)28)10-8-20-4-6-21(18-29)7-5-20;1-2/h4-7,19,22-27H,3,8-17H2,1-2H3;1-2H3/t19-,22+,23?,24-,25?,26+,27?,28+;/m0./s1.
What are the key properties of 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane?
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane has a molecular weight of 419.70 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane is sourced from PubChem (CID 171642821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).