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Chemical ID: 4582676
Chemical ID:
4582676
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)CCN2Cc3c(ccc4c3oc(=O)cc4c5ccc(cc5)OC)OC2
InChi [?]:
InChI=1/C27H25NO5/c1-30-20-7-3-18(4-8-20)13-14-28-16-24-25(32-17-28)12-11-22-23(15-26(29)33-27(22)24)19-5-9-21(31-2)10-6-19/h3-12,15H,13-14,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,5,7,25,29,4,8,26,28,16,15,9,10,22,12,33,6,24,3,27,17,23,13,14,20,18,11,21,2,30,32,19/E:(3,4)(5,6)(7,8)(9,10)/rA:33cCOCCCCCCCCNCCCCCCCOCOCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s17d22;s23;s24;d25;s26;d27;d24s28;s27;s30;s14;s11s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3278 |
Area: | 681.609 |
Solvation: | -6.71242 |
Coulombic: | -46.7642 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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