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Chemical ID: 4554076
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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