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Chemical ID: 4563042
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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