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Chemical ID: 4559387
Chemical ID:
4559387
Name [?]:
None
SMILES [?]:
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC5(C4)OCCO5)C
InChi [?]:
InChI=1/C21H30O3/c1-19-9-10-21(23-11-12-24-21)13-14(19)3-4-15-16-5-6-18(22)20(16,2)8-7-17(15)19/h3,15-17H,4-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:24,1,13,12,8,9,4,3,16,17,21,22,19,14,6,7,5,10,15,2,18,11,20,23/E:(11,12)(23,24)/rA:24cCCCCCCCCCCOCCCCCCCCOCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;d10;s6;s12;d13;s5s14;s15;s16;s17;s14s18;s18;s20;s21;s18s22;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.40092 |
Area: | 484.943 |
Solvation: | -3.72266 |
Coulombic: | -26.0329 |
Bond Count [?]
All: | 28 |
Single: | 26 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 330.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.28 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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