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Chemical ID: 6301538
Chemical ID:
6301538
Name [?]:
ethyl 14-(2-furylcarbonylamino)-13-thiabicyclo[10.3.0]pentadeca-14,16-diene-15-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)c3ccco3)CCCCCCCCCC2
InChi [?]:
InChI=1/C22H29NO4S/c1-2-26-22(25)19-16-12-9-7-5-3-4-6-8-10-14-18(16)28-21(19)23-20(24)17-13-11-15-27-17/h11,13,15H,2-10,12,14H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,21,27,20,16,28,15,19,17,7,14,8,6,12,10,4,11,13,5,3,18,9/rA:28nCCOCOCCCSCNCOCCCCOCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s8;s19;s20;s21;s22;s23;s24;s25;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29NO4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1928 |
Area: | 604.87 |
Solvation: | -2.92897 |
Coulombic: | -51.3642 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.536 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.61 |
LogP (Chemaxon): | 5.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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