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Chemical ID: 6914904
Chemical ID:
6914904
Name [?]:
5,11-diethyl-5,6,11,12-tetrahydrochrysene-2,8-diol
SMILES [?]:
CCC1Cc2cc(ccc2C3=C1c4ccc(cc4CC3CC)O)O
InChi [?]:
InChI=1/C22H24O2/c1-3-13-9-15-11-17(23)6-8-20(15)22-14(4-2)10-16-12-18(24)5-7-19(16)21(13)22/h5-8,11-14,23-24H,3-4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,2,21,15,8,14,9,4,19,6,17,3,20,5,18,7,16,13,10,12,11,24,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24cCCCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s3d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;s20;s21;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24O2 |
All Atoms: | 48 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0378 |
Area: | 506.623 |
Solvation: | -2.62772 |
Coulombic: | -34.9742 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 320.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 5.42 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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