Chemical ID: 4886135

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
Chemical ID:
4886135
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C29H35NO8/c1-4-6-14-36-21-10-8-19(17-23(21)35-5-2)26-25(28(32)29(33)30(26)12-7-13-34-3)27(31)20-9-11-22-24(18-20)38-16-15-37-22/h8-11,17-18,26,32H,4-7,12-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,25,2,13,3,22,8,30,7,31,21,23,4,37,36,10,34,9,29,6,32,11,33,16,15,27,17,18,20,28,26,19,24,12,5,38,35/rA:38cCCCCOCCCCCCOCCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s36;s32s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H35NO8
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:9.81819
Area:813.37
Solvation:-10.5161
Coulombic:-80.1346
Bond Count [?]
All:41
Single:32
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:525.59
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:4.32
LogP (Chemaxon):2.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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