Chemical ID: 3887637

COc1ccc(cc1OC)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CC(=O)OC5CCCCC5
Chemical ID:
3887637
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CC(=O)OC5CCCCC5
InChi [?]:
InChI=1/C27H32N2O5S/c1-32-20-13-12-17(14-21(20)33-2)26-25-19-10-6-7-11-22(19)35-27(25)29(23(30)15-28-26)16-24(31)34-18-8-4-3-5-9-18/h12-14,18H,3-11,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,33,32,34,24,23,31,35,25,22,5,4,7,13,26,6,30,19,3,8,20,14,27,18,11,17,12,16,15,28,2,9,29,21/E:(4,5)(8,9)/rA:35nCOCCCCCCOCCNCCONCCCCSCCCCCCOOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s14;s16;s11d17;s18;d19;s17s20;s20;s22;s23;s19s24;s16;s26;d27;s27;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N2O5S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:10.9151
Area:701.149
Solvation:-6.61367
Coulombic:-56.1742
Bond Count [?]
All:39
Single:31
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:496.619
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.11
LogP (Chemaxon):3.56

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Descriptor Annotations

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