Chemical ID: 7081722

CCOc1cc(ccc1OCCC(C)C)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)C
Chemical ID:
7081722
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)C
InChi [?]:
InChI=1/C28H28N2O5S/c1-5-33-22-15-18(7-9-21(22)34-12-10-16(2)3)24-23-25(31)19-14-17(4)6-8-20(19)35-26(23)27(32)30(24)28-29-11-13-36-28/h6-9,11,13-16,24H,5,10,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,15,36,2,23,7,24,8,12,33,11,34,21,5,13,22,6,20,25,9,4,17,16,18,27,28,31,32,30,19,29,3,10,26,35/E:(2,3)/rA:36cCCOCCCCCCOCCCCCCCCOCCCCCCOCCONCNCCSC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d17s26;s27;d28;s16s28;s30;d31;s32;d33;s31s34;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N2O5S
All Atoms:64
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.8795
Area:742.693
Solvation:-6.68785
Coulombic:-54.8342
Bond Count [?]
All:40
Single:29
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:504.598
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.84
LogP (Chemaxon):5.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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