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Chemical ID: 4567422
Chemical ID:
4567422
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)c2c3cc(ccc3n4c2-c5cc(c(cc5CC4)OCC)OCC)O
InChi [?]:
InChI=1/C30H33NO5/c1-5-33-25-12-9-20(16-26(25)34-6-2)29-23-17-21(32)10-11-24(23)31-14-13-19-15-27(35-7-3)28(36-8-4)18-22(19)30(29)31/h9-12,15-18,32H,5-8,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,32,35,2,11,31,34,6,17,18,5,28,29,26,8,15,23,27,7,16,22,14,19,4,9,25,24,13,21,20,36,3,10,30,33/rA:36nCCOCCCCCCOCCCCCCCCCNCCCCCCCCCOCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s16;d17;d14s18;s19;d13s20;s21;s22;d23;s24;d25;d22s26;s27;s20s28;s25;s30;s31;s24;s33;s34;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H33NO5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0935 |
Area: | 707.866 |
Solvation: | -8.60314 |
Coulombic: | -51.2687 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 487.587 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.55 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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