Chemical ID: 5566442

CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Chemical ID:
5566442
Name [?]:
1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILES [?]:
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChi [?]:
InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,14,13,18,10,6,17,9,5,20,2,15,19,12,11,7,16,8,4,3,21,24/rA:24cCCOCCCCCCCCCCCCCCCCCOCCO/rB:s1;d2;s2;s4;s5;s6;s4s7;s8;s9;s10;s7s11;s12;s13;d14;s11s15;s16;s17;s18;s15s19;s19;s16;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H32O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:7
ZAP Information [?]
Total:8.65399
Area:486.183
Solvation:-3.5006
Coulombic:-43.7356
Bond Count [?]
All:27
Single:25
Double:2
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:332.477
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.04
LogP (Chemaxon):3.36

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