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Chemical ID: 7041845
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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