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Chemical ID: 4567362
Chemical ID:
4567362
Name [?]:
None
SMILES [?]:
CCC(C)C(C(=O)O)NC(=O)C(C)Oc1cc(cc2c1c3c(c(=O)o2)CCC3)C
InChi [?]:
InChI=1/C22H27NO6/c1-5-12(3)19(21(25)26)23-20(24)13(4)28-16-9-11(2)10-17-18(16)14-7-6-8-15(14)22(27)29-17/h9-10,12-13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,29,4,13,2,27,28,26,16,18,17,3,12,21,22,15,19,20,5,10,6,23,9,11,7,8,24,14,25/E:(25,26)/rA:29cCCCCCCOONCOCCOCCCCCCCCCOOCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;d10;s10;s12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;d23;s19s23;s22;s26;s21s27;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.138 |
Area: | 613.447 |
Solvation: | -5.19816 |
Coulombic: | -75.0477 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 401.453 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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