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Chemical ID: 4575003
Chemical ID:
4575003
Name [?]:
None
SMILES [?]:
CN1CCc2cc3c(c(c2C1CC(=O)c4ccc(cc4)C=Cc5ccccc5)OC)OCO3
InChi [?]:
InChI=1/C28H27NO4/c1-29-15-14-22-16-25-27(33-18-32-25)28(31-2)26(22)23(29)17-24(30)21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-13,16,23H,14-15,17-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,26,25,27,24,28,22,21,17,19,16,20,4,3,6,12,32,23,18,15,5,11,13,7,10,8,9,2,14,29,33,31/E:(4,5)(6,7)(10,11)(12,13)/rA:33cCNCCCCCCCCCCCOCCCCCCCCCCCCCCOCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s25;d26;d23s27;s9;s29;s8;s31;s7s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27NO4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7345 |
Area: | 640.814 |
Solvation: | -5.2859 |
Coulombic: | -40.0791 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.88 |
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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