Chemical ID: 7041841

CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
Chemical ID:
7041841
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1OCC)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
InChi [?]:
InChI=1/C27H26N2O5S/c1-5-13-33-20-12-11-17(14-21(20)32-6-2)23-22-24(30)18-9-7-8-10-19(18)34-25(22)26(31)29(23)27-28-15(3)16(4)35-27/h7-12,14,23H,5-6,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,35,34,2,12,20,21,19,22,7,6,3,9,31,32,8,18,23,5,10,15,14,16,25,26,29,30,28,17,27,11,4,24,33/rA:35cCCCOCCCCCCOCCCCCOCCCCCCOCCONCNCCSCC/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26N2O5S
All Atoms:61
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:11.4285
Area:718.307
Solvation:-6.52914
Coulombic:-54.5292
Bond Count [?]
All:39
Single:28
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:490.572
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.72
LogP (Chemaxon):4.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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