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Chemical ID: 7166617
Chemical ID:
7166617
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4ccccc4)[NH+]5CCOCC5)C
InChi [?]:
InChI=1/C27H27NO5/c1-3-32-27(30)21-17(2)33-26-20-12-8-7-11-19(20)25(29)23(22(21)26)24(18-9-5-4-6-10-18)28-13-15-31-16-14-28/h4-12,24,29H,3,13-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,33,2,24,23,25,17,16,22,26,18,15,28,32,29,31,7,21,13,14,6,10,11,20,12,9,4,27,19,5,30,3,8/E:(5,6)(9,10)(13,14)(15,16)/rA:33cCCOCOCCOCCCCCCCCCCOCCCCCCCN+CCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s14;d15;s16;s13d17;s12;s11;s20;s21;d22;s23;d24;d21s25;s20;s27;s28;s29;s30;s27s31;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28NO5+ |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -14.1913 |
Area: | 613.523 |
Solvation: | -29.5294 |
Coulombic: | -23.5484 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.515 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 4.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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