Chemical ID: 6692260

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
Chemical ID:
6692260
Name [?]:
11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
InChi [?]:
InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,17,18,4,3,7,14,22,24,8,5,11,16,19,13,20,12,2,15,23,25,6,26,21/rA:26cCCCCCOCCCCCCCCCCCCCCOCOCOO/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;s13;s14;s11s15;s16;s17;s15s18;s19;d20;s20;s22;s15;d24;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28O5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:7
ZAP Information [?]
Total:5.2984
Area:509.964
Solvation:-7.4507
Coulombic:-52.9948
Bond Count [?]
All:29
Single:25
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:360.444
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:0.22
LogP (Chemaxon):1.9

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