Chemical ID: 4554211

CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
Chemical ID:
4554211
Name [?]:
17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
InChi [?]:
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,9,10,4,18,3,19,7,15,23,8,5,11,17,13,21,12,2,16,20,24,6,14,22,25/rA:26cCCCCCOCCCCCCCOCCCCCCCOCOOC/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;d13;s13;s15;s11s16;s17;s18;s16s19;s20;d21;s21;s23;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28O5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:6
ZAP Information [?]
Total:6.33011
Area:511.824
Solvation:-6.46549
Coulombic:-55.593
Bond Count [?]
All:29
Single:25
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:360.444
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:0.1
LogP (Chemaxon):2.74

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