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Chemical ID: 4875940
Chemical ID:
4875940
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C28H33NO7/c1-3-4-5-14-34-21-9-6-8-19(17-21)25-24(27(31)28(32)29(25)12-7-13-33-2)26(30)20-10-11-22-23(18-20)36-16-15-35-22/h6,8-11,17-18,25,31H,3-5,7,12-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,3,4,9,20,10,8,28,29,19,21,5,35,34,12,32,11,27,7,30,31,14,13,25,15,16,18,26,24,17,22,6,36,33/rA:36cCCCCCOCCCCCCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33NO7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4204 |
Area: | 784.726 |
Solvation: | -8.1977 |
Coulombic: | -74.3899 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.82 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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