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Chemical ID: 3965353
Chemical ID:
3965353
Name [?]:
5-[2-[1-(1,5-dimethylhexyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES [?]:
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
InChi [?]:
InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3
InChi Info:
AuxInfo=1/0/N:1,3,8,26,29,5,15,4,6,16,18,19,10,11,14,21,23,2,7,25,17,20,22,9,12,24,13,28,27/E:(1,2)/rA:29cCCCCCCCCCCCCCCCCCCCCCCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;s7;s9;s10;s11;s9s12;s13;s14;s15;s12s16;w17;s18;w19;s20;s21;s22;s23;s20s24;d25;s24;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H44O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 13.5063 |
Area: | 651.624 |
Solvation: | -2.78425 |
Coulombic: | -39.3629 |
Bond Count [?]
All: | 31 |
Single: | 28 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 400.637 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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