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Chemical ID: 4445049
Chemical ID:
4445049
Name [?]:
None
SMILES [?]:
CCc1ccc(cc1)OC(=O)CCN2C(=O)C3C4c5ccccc5C(C3C2=O)c6c4cccc6
InChi [?]:
InChI=1/C29H25NO4/c1-2-17-11-13-18(14-12-17)34-23(31)15-16-30-28(32)26-24-19-7-3-4-8-20(19)25(27(26)29(30)33)22-10-6-5-9-21(22)24/h3-14,24-27H,2,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,22,32,33,20,23,31,34,4,8,5,7,12,13,3,6,19,24,30,29,10,18,25,17,26,15,27,14,11,16,28,9/E:(3,4,5,6)(7,8,9,10)(11,12)(13,14)(19,20,21,22)(24,25)(26,27)(28,29)(32,33)/rA:34cCCCCCCCCOCOCCNCOCCCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s24;s17s25;s14s26;d27;s25;s18s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25NO4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7279 |
Area: | 671.515 |
Solvation: | -4.05997 |
Coulombic: | -44.4893 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 451.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.83 |
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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