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Chemical ID: 5278936
Chemical ID:
5278936
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)CCc4ccc(cc4)OC)c5ccc(cc5)SC
InChi [?]:
InChI=1/C29H27NO4S/c1-17-15-23-24(16-18(17)2)34-28-25(27(23)31)26(20-7-11-22(35-4)12-8-20)30(29(28)32)14-13-19-5-9-21(33-3)10-6-19/h5-12,15-16,26H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,27,35,21,25,29,33,22,24,30,32,19,18,3,6,2,7,20,28,23,31,4,5,11,14,12,10,16,15,13,17,26,9,34/E:(5,6)(7,8)(9,10)(11,12)/rA:35cCCCCCCCCOCCCOCNCOCCCCCCCCOCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s14;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27NO4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.047 |
Area: | 715.487 |
Solvation: | -4.8402 |
Coulombic: | -44.5365 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 485.595 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.82 |
LogP (Chemaxon): | 6.02 |
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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