Chemical ID: 4500518

CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)Nc5ccc(cc5)OC)N6CCOCC6)CO1)C
Chemical ID:
4500518
Name [?]:
None
SMILES [?]:
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)SCC(=O)Nc5ccc(cc5)OC)N6CCOCC6)CO1)C
InChi [?]:
InChI=1/C27H29N5O4S2/c1-27(2)12-18-19(13-36-27)24(32-8-10-35-11-9-32)31-25-21(18)22-23(38-25)26(29-15-28-22)37-14-20(33)30-16-4-6-17(34-3)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,38,29,23,27,24,26,31,35,32,34,3,36,18,15,22,25,4,5,19,9,10,11,6,8,13,2,16,14,21,7,30,20,28,33,37,17,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:38nCCCCCCNCCCCSCNCNSCCONCCCCCCOCNCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8s11;d11;s13;d14;d10s15;s13;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s6;s30;s31;s32;s33;s30s34;s5;s2s36;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H29N5O4S2
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:12.1651
Area:769.236
Solvation:-7.06584
Coulombic:-66.1116
Bond Count [?]
All:43
Single:33
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:551.682
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.95
LogP (Chemaxon):4.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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