ChemDB: Chemical Search
Download
Chemical ID: 3966935
Chemical ID:
3966935
Name [?]:
None
SMILES [?]:
CC(C)(CCCC(CC(=O)OC)(C(=O)OC1C2c3cc4c(cc3CCN5C2(CCC5)C=C1OC)OCO4)O)O
InChi [?]:
InChI=1/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,34,12,5,29,24,4,28,6,30,25,22,19,31,8,36,23,18,21,20,32,9,17,16,13,2,27,7,26,10,14,39,38,33,11,35,37,15/E:(1,2)/rA:39cCCCCCCCCCOOCCOOCCCCCCCCCCNCCCCCCOCOCOOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s9;s11;s7;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s17s26;s27;s28;s26s29;s27;s16d31;s32;s33;s21;s35;s20s36;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H39NO9 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.92382 |
Area: | 718.568 |
Solvation: | -9.04037 |
Coulombic: | -97.4354 |
Bond Count [?]
All: | 43 |
Single: | 37 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 545.621 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.99 |
LogP (Chemaxon): | 0.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|