Chemical ID: 7081324

CCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)CC)C
Chemical ID:
7081324
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)CC)C
InChi [?]:
InChI=1/C27H27N3O5S/c1-5-12-34-19-11-9-16(14-20(19)33-7-3)23-22-24(31)17-13-15(4)8-10-18(17)35-25(22)26(32)30(23)27-29-28-21(6-2)36-27/h8-11,13-14,23H,5-7,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,13,36,2,34,12,21,7,22,6,3,19,9,20,8,18,23,5,10,32,15,14,16,25,26,29,31,30,28,17,27,11,4,24,33/rA:36cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNNCSCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;d29;s30;d31;s29s32;s32;s34;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27N3O5S
All Atoms:63
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.0419
Area:745.096
Solvation:-6.58548
Coulombic:-53.3132
Bond Count [?]
All:40
Single:29
Double:11
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:505.586
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.95
LogP (Chemaxon):4.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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