Chemical ID: 4492209

COc1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(c(c5)OC)OCC=C
Chemical ID:
4492209
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(c(c5)OC)OCC=C
InChi [?]:
InChI=1/C29H24ClNO6/c1-4-13-36-23-11-7-18(14-24(23)35-3)26-25-27(32)21-15-19(30)8-12-22(21)37-28(25)29(33)31(26)16-17-5-9-20(34-2)10-6-17/h4-12,14-15,26H,1,13,16H2,2-3H3
InChi Info:
AuxInfo=1/0/N:37,1,33,36,5,7,27,18,4,8,28,19,35,31,16,9,6,26,17,3,15,20,29,30,12,11,13,22,23,25,10,14,24,2,32,34,21/E:(5,6)(9,10)/rA:37cCOCCCCCCCNCCCOCCCCCCOCCOClCCCCCCOCOCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s10s22;d23;s17;s11;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H24ClNO6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:10.6572
Area:755.097
Solvation:-8.22021
Coulombic:-58.1318
Bond Count [?]
All:41
Single:28
Double:13
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:517.957
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.84
LogP (Chemaxon):4.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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