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Chemical ID: 4576019
Chemical ID:
4576019
Name [?]:
None
SMILES [?]:
CC12CCC3C(C1CCC24OCCO4)CCC5=CC(=O)C=CC35C
InChi [?]:
InChI=1/C21H28O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h5,8,13,16-18H,3-4,6-7,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:24,1,16,15,21,4,8,22,3,9,12,13,18,17,19,6,5,7,23,2,10,20,11,14/E:(11,12)(23,24)/rA:24cCCCCCCCCCCOCCOCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;s11;s12;s10s13;s6;s15;s16;d17;s18;d19;s19;d21;s5s17s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.65453 |
Area: | 481.637 |
Solvation: | -3.3864 |
Coulombic: | -28.0358 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 328.445 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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