Chemical ID: 4581428

CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
Chemical ID:
4581428
Name [?]:
17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES [?]:
CC1CC2C(CCC3(C2CCC3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C
InChi [?]:
InChI=1/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,15,25,17,23,6,10,24,7,11,3,20,2,13,21,4,5,9,19,18,8,12,14,22,16/rA:25cCCCCCCCCCCCCCOCOCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s9;s10;s8s11;s12;d13;s13;s12;s8;s5;s2s18;d19;s20;d21;s21;s18s23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H32O3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:7
ZAP Information [?]
Total:9.06622
Area:502.356
Solvation:-3.49269
Coulombic:-34.1129
Bond Count [?]
All:28
Single:25
Double:3
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:344.488
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.5
LogP (Chemaxon):4.24

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