Chemical ID: 4875940

CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
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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