ChemDB: Chemical Search
Download
Chemical ID: 3966673
Chemical ID:
3966673
Name [?]:
6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
InChi [?]:
InChI=1/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,25,12,13,3,9,6,17,22,2,10,4,5,8,7,16,20,14,18,15,19,29,27,23,11,26,21,24/rA:29cCCCCCCCCCCOCCCCCCCCCOCOOCOFCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;s10;d12;s8s13;s5s14;s15;s16;s4s17;s2s18;s19;d20;s20;s22;s19;s18;s16;s15;s14;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28F2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 4.08781 |
Area: | 529.614 |
Solvation: | -9.15253 |
Coulombic: | -74.6415 |
Bond Count [?]
All: | 32 |
Single: | 28 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 410.452 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.07 |
LogP (Chemaxon): | 1.84 |
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 |
---|