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Chemical ID: 4768062

Chemical ID:

4768062

Name [?]:

4-[(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]butanenitrile

SMILES [?]:

CC12CCC3c4ccc(cc4CCC3C1CCC2=O)OCCCC#N

InChi [?]:

InChI=1/C22H27NO2/c1-22-11-10-18-17-7-5-16(25-13-3-2-12-23)14-15(17)4-6-19(18)20(22)8-9-21(22)24/h5,7,14,18-20H,2-4,6,8-11,13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,22,12,8,13,7,16,17,4,3,24,21,10,11,9,6,5,14,15,18,2,25,19,20/rA:25cCCCCCCCCCCCCCCCCCCOOCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;s2s14;s15;s16;s2s17;d18;s9;s20;s21;s22;s23;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₇NO₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	4

ZAP Information [?]

Total:	9.45245
Area:	549.04
Solvation:	-4.27355
Coulombic:	-17.5942

Bond Count [?]

All:	28
Single:	23
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	337.455
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.96
LogP (Chemaxon):	4.88

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value