Chemical ID: 4572560

COc1ccc(cc1)CCN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6cccc(c6OC)OC
Chemical ID:
4572560
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6cccc(c6OC)OC
InChi [?]:
InChI=1/C31H31N3O5/c1-37-20-13-11-19(12-14-20)15-16-33-18-27(35)34-25(31(33)36)17-23-21-7-4-5-9-24(21)32-28(23)29(34)22-8-6-10-26(38-2)30(22)39-3/h4-14,25,29,32H,15-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,39,37,23,24,32,22,31,25,33,5,7,4,8,9,10,19,12,6,3,21,30,20,26,16,34,13,28,29,35,17,27,11,15,14,18,2,38,36/E:(11,12)(13,14)/rA:39cCOCCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;s11s16;d17;s16;s19;s20;s21;d22;s23;d24;d21s25;s26;d20s27;s15s28;s29;s30;d31;s32;d33;d30s34;s35;s36;s34;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H31N3O5
All Atoms:39
Heavy Atoms:39
Chiral Atoms:2
ZAP Information [?]
Total:10.9147
Area:740.18
Solvation:-7.58981
Coulombic:-68.0293
Bond Count [?]
All:44
Single:32
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:525.595
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.29
LogP (Chemaxon):3.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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