ChemDB: Chemical Search
Download
Chemical ID: 4581428
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.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|