Chemical ID: 3966673

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C)F
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

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Experimental Annotations

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Descriptor Annotations

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