Chemical ID: 3967528

CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
Chemical ID:
3967528
Name [?]:
11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
InChi [?]:
InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,29,30,2,23,27,19,24,26,14,20,13,6,3,5,17,9,22,18,25,15,12,21,10,7,11,8,4,28,16,32/E:(3,4)(6,7)(9,10)/rA:32cCCCCCCCCCCCCCCCOCCCCCCCCCCCNCCCO/rB:s1;t2;s3;s4;s5;s6;s4s7;s8;s9;s10;d11;s12;s13;s14;d15;s15;s12d17;s18;s19;s7s11s20;s10;s22;d23;s24;d25;d22s26;s25;s28;s28;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H35NO2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:5
ZAP Information [?]
Total:12.1877
Area:629.313
Solvation:-3.54514
Coulombic:-33.8163
Bond Count [?]
All:36
Single:29
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:429.594
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.54
LogP (Chemaxon):5.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue