Chemical ID: 4882334

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)OCCC(C)C
Chemical ID:
4882334
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)OCCC(C)C
InChi [?]:
InChI=1/C31H40N2O6/c1-5-32(6-2)14-8-15-33-28(22-9-7-10-24(19-22)37-16-13-21(3)4)27(30(35)31(33)36)29(34)23-11-12-25-26(20-23)39-18-17-38-25/h7,9-12,19-21,28,35H,5-6,8,13-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,38,39,2,4,30,7,29,31,19,20,36,6,8,35,26,25,33,23,37,28,18,32,21,22,11,10,16,12,13,3,9,17,15,14,34,27,24/E:(1,2)(3,4)(5,6)/rA:39cCCNCCCCCNCCCCOOCOCCCCCCOCCOCCCCCCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;s10;s28;d29;s30;d31;d28s32;s32;s34;s35;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H40N2O6
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:13.1615
Area:808.968
Solvation:-7.06272
Coulombic:-72.0388
Bond Count [?]
All:42
Single:33
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:536.659
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.65
LogP (Chemaxon):0.6

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Descriptor Annotations

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