Chemical ID: 7041845

CCOc1cc(ccc1OCCC(C)C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
Chemical ID:
7041845
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nc(c(s5)C)C
InChi [?]:
InChI=1/C29H30N2O5S/c1-6-34-23-15-19(11-12-22(23)35-14-13-16(2)3)25-24-26(32)20-9-7-8-10-21(20)36-27(24)28(33)31(25)29-30-17(4)18(5)37-29/h7-12,15-16,25H,6,13-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,14,15,37,36,2,22,23,21,24,7,8,12,11,5,13,33,34,6,20,25,9,4,17,16,18,27,28,31,32,30,19,29,3,10,26,35/E:(2,3)/rA:37cCCOCCCCCCOCCCCCCCCOCCCCCCOCCONCNCCSCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;d17s26;s27;d28;s16s28;s30;d31;s32;d33;s31s34;s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O5S
All Atoms:67
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.5845
Area:763.308
Solvation:-6.49822
Coulombic:-55.1346
Bond Count [?]
All:41
Single:30
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:518.625
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.8
LogP (Chemaxon):5.14

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue