Chemical ID: 4554076

CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O
Chemical ID:
4554076
Name [?]:
9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CC(C3(C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC43C)F)O
InChi [?]:
InChI=1/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:25,1,17,16,22,8,23,9,19,3,13,18,20,7,6,4,11,24,2,10,5,26,14,21,27,12,15/rA:27cCCCCCCCCCCCOCOOCCCCCOCCCCFO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;d11;s11;s13;s10;s6;s16;s17;d18;s19;d20;s20;d22;s5s18s23;s24;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27FO5
All Atoms:27
Heavy Atoms:27
Chiral Atoms:7
ZAP Information [?]
Total:5.11205
Area:511.87
Solvation:-7.6847
Coulombic:-71.597
Bond Count [?]
All:30
Single:26
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:378.434
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:0.84
LogP (Chemaxon):1.75

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Descriptor Annotations

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