Chemical ID: 5272752

COc1ccc(cc1OC)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)SC
Chemical ID:
5272752
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCN2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)SC
InChi [?]:
InChI=1/C28H25NO5S/c1-32-22-13-8-17(16-23(22)33-2)14-15-29-25(18-9-11-19(35-3)12-10-18)24-26(30)20-6-4-5-7-21(20)34-27(24)28(29)31/h4-13,16,25H,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,35,20,21,19,22,5,29,33,30,32,4,11,12,7,6,28,31,18,23,3,8,15,14,16,25,26,13,17,27,2,9,24,34/E:(9,10)(11,12)/rA:35cCOCCCCCCOCCCNCCCOCCCCCCOCCOCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s13s25;d26;s14;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H25NO5S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.7195
Area:707.453
Solvation:-6.96685
Coulombic:-51.1827
Bond Count [?]
All:39
Single:27
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:487.568
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.59
LogP (Chemaxon):4.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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