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Chemical ID: 4582388
Chemical ID:
4582388
Name [?]:
None
SMILES [?]:
CC(CN1Cc2c(ccc3c2oc(=O)cc3c4ccc(cc4)OC)OC1)c5ccccc5
InChi [?]:
InChI=1/C27H25NO4/c1-18(19-6-4-3-5-7-19)15-28-16-24-25(31-17-28)13-12-22-23(14-26(29)32-27(22)24)20-8-10-21(30-2)11-9-20/h3-14,18H,15-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,30,29,31,28,32,18,22,19,21,9,8,15,3,5,26,2,27,17,20,10,16,6,7,13,11,4,14,23,25,12/E:(4,5)(6,7)(8,9)(10,11)/rA:32cCCCNCCCCCCCOCOCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;s10d15;s16;s17;d18;s19;d20;d17s21;s20;s23;s7;s4s25;s2;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.1648 |
Area: | 655.679 |
Solvation: | -5.22718 |
Coulombic: | -40.9322 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 427.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.3 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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