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Chemical ID: 5573500
Chemical ID:
5573500
Name [?]:
None
SMILES [?]:
CC(=O)OC1CCC(C2C1(C3C(CC4C(C3(C(C2)OC(=O)C)C(=O)C4=C)OC(=O)C)OC(=O)C)C)(C)C
InChi [?]:
InChI=1/C28H38O9/c1-13-18-11-19(34-14(2)29)23-27(8)20(26(6,7)10-9-21(27)35-15(3)30)12-22(36-16(4)31)28(23,24(13)33)25(18)37-17(5)32/h18-23,25H,1,9-12H2,2-8H3
InChi Info:
AuxInfo=1/0/N:26,34,1,22,30,36,37,35,6,7,13,18,25,32,2,20,28,14,12,9,5,17,11,23,15,8,10,16,33,3,21,29,24,31,4,19,27/E:(6,7)/rA:37cCCOOCCCCCCCCCCCCCCOCOCCOCCOCOCOCOCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s8;s5s9;s10;s11;s12;s13;s14;s11s15;s16;s9s17;s17;s19;d20;s20;s16;d23;s14s23;d25;s15;s27;d28;s28;s12;s31;d32;s32;s10;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H38O9 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 9 |
ZAP Information [?]
Total: | 10.6557 |
Area: | 656.55 |
Solvation: | -5.75805 |
Coulombic: | -77.9709 |
Bond Count [?]
All: | 40 |
Single: | 34 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 518.596 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 3.4 |
LogP (Chemaxon): | 2.61 |
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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