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Chemical ID: 7029574
Chemical ID:
7029574
Name [?]:
5-(4-butoxy-3-methoxy-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(cc1OC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C28H33NO8/c1-4-5-13-35-20-9-7-18(16-22(20)34-3)25-24(27(31)28(32)29(25)11-6-12-33-2)26(30)19-8-10-21-23(17-19)37-15-14-36-21/h7-10,16-17,25,31H,4-6,11-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,13,2,3,21,8,29,7,30,20,22,4,36,35,10,33,9,28,6,31,11,32,15,14,26,16,17,19,27,25,18,23,12,5,37,34/rA:37cCCCCOCCCCCCOCCCCCONCCCOCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H33NO8 |
All Atoms: | 70 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1104 |
Area: | 786.747 |
Solvation: | -10.5583 |
Coulombic: | -79.8601 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 511.564 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.9 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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