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Chemical ID: 6914774
Chemical ID:
6914774
Name [?]:
17-(2-chloroacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)O)C)O)F)C
InChi [?]:
InChI=1/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,25,7,6,12,13,3,9,17,22,2,8,10,5,4,16,20,14,18,15,19,23,27,11,26,21,24/rA:28cCCCCCCCCCCOCCCCCCCCCOCClOCOFC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28ClFO4 |
All Atoms: | 56 |
Heavy Atoms: | 28 |
Chiral Atoms: | 8 |
ZAP Information [?]
Total: | 7.22068 |
Area: | 540.335 |
Solvation: | -6.28769 |
Coulombic: | -55.9946 |
Bond Count [?]
All: | 31 |
Single: | 27 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 410.906 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.98 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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