ChemDB: Chemical Search
Download
Chemical ID: 4568007
Chemical ID:
4568007
Name [?]:
None
SMILES [?]:
Cc1cc2c(c(c1)OC(=O)C(CCSC)NC(=O)OC(C)(C)C)c3c(c(=O)o2)CCC3
InChi [?]:
InChI=1/C23H29NO6S/c1-13-11-17-19(14-7-6-8-15(14)20(25)28-17)18(12-13)29-21(26)16(9-10-31-5)24-22(27)30-23(2,3)4/h11-12,16H,6-10H2,1-5H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,15,30,31,29,12,13,3,7,2,24,25,11,4,6,5,26,9,17,20,16,27,10,18,28,8,19,14/E:(2,3,4)/rA:31cCCCCCCCOCOCCCSCNCOOCCCCCCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s11;s16;d17;s17;s19;s20;s20;s20;s5;d24;s25;d26;s4s26;s25;s29;s24s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29NO6S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4436 |
Area: | 663.223 |
Solvation: | -3.13699 |
Coulombic: | -73.3142 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 447.546 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.35 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|