Chemical ID: 6166720

CCOC(=O)CN1C(=O)C(=Cc2ccc(c(c2)OC)OC(=O)C34CC5CC(C3)CC(C5)C4)SC1=O
Chemical ID:
6166720
Name [?]:
[4-[[3-(ethoxycarbonylmethyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenyl] adamantane-1-carboxylate
SMILES [?]:
CCOC(=O)CN1C(=O)C(=Cc2ccc(c(c2)OC)OC(=O)C34CC5CC(C3)CC(C5)C4)SC1=O
InChi [?]:
InChI=1/C26H29NO7S/c1-3-33-22(28)14-27-23(29)21(35-25(27)31)10-15-4-5-19(20(9-15)32-2)34-24(30)26-11-16-6-17(12-26)8-18(7-16)13-26/h4-5,9-10,16-18H,3,6-8,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,13,14,26,29,31,17,11,28,24,32,6,12,27,25,30,15,16,10,4,8,21,34,23,7,5,9,22,35,18,3,20,33/E:(6,7,8)(11,12,13)(16,17,18)/rA:35nCCOCOCNCOCCCCCCCCOCOCOCCCCCCCCCCSCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;s10;s7s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29NO7S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:11.9026
Area:707.26
Solvation:-5.7789
Coulombic:-72.5187
Bond Count [?]
All:39
Single:31
Double:8
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:499.577
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:4.09
LogP (Chemaxon):3.76

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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