Chemical ID: 4563042

CC(=O)c1ccc-2c(c1)C(c3c2cccc3)C4c5c(cc6c(c5OC)OCO6)CCN4C
Chemical ID:
4563042
Name [?]:
None
SMILES [?]:
CC(=O)c1ccc-2c(c1)C(c3c2cccc3)C4c5c(cc6c(c5OC)OCO6)CCN4C
InChi [?]:
InChI=1/C27H25NO4/c1-15(29)16-8-9-19-18-6-4-5-7-20(18)24(21(19)12-16)25-23-17(10-11-28(25)2)13-22-26(27(23)30-3)32-14-31-22/h4-9,12-13,24-25H,10-11,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,25,14,15,13,16,5,6,29,30,9,20,27,2,4,19,12,7,11,8,21,18,10,17,22,23,31,3,24,28,26/rA:32cCCOCCCCCCCCCCCCCCCCCCCCOCOCOCCNC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;s7s11;d12;s13;d14;d11s15;s10;s17;s18;d19;s20;d21;d18s22;s23;s24;s22;s26;s21s27;s19;s29;s17s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25NO4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:3
ZAP Information [?]
Total:9.28158
Area:582.828
Solvation:-5.28912
Coulombic:-38.6678
Bond Count [?]
All:37
Single:27
Double:10
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:427.492
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.51
LogP (Chemaxon):4.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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