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Chemical ID: 3966874
Chemical ID:
3966874
Name [?]:
None
SMILES [?]:
CC(C)(CCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O
InChi [?]:
InChI=1/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,33,11,28,23,27,4,5,29,24,21,18,30,7,35,22,17,20,19,31,8,16,15,12,2,26,6,25,9,13,38,37,32,10,34,36,14/E:(1,2)/rA:38cCCCCCCCCOOCCOOCCCCCCCCCCNCCCCCCOCOCOOO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s6;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s24;s16s25;s26;s27;s25s28;s26;s15d30;s31;s32;s20;s34;s19s35;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37NO9 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.36185 |
Area: | 694.745 |
Solvation: | -9.00677 |
Coulombic: | -97.0831 |
Bond Count [?]
All: | 42 |
Single: | 36 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 531.595 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.63 |
LogP (Chemaxon): | 0.55 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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