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Chemical ID: 5688909
Chemical ID:
5688909
Name [?]:
[3-[[5-amino-2-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[6-(azaniumylmethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-cyclohexyl]carbamoyl]-3-hydroxy-propyl]ammonium
SMILES [?]:
C1C(C(C(C(C1NC(=O)C(CC[NH3+])O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)C[NH3+])O)O)O)N
InChi [?]:
InChI=1/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+2
InChi Info:
AuxInfo=1/1/N:11,12,1,35,22,2,6,10,33,20,18,19,32,17,31,30,4,3,5,8,16,29,13,36,40,25,7,23,14,24,37,26,38,39,27,9,34,21,28,15/rA:40cCCCCCCNCOCCCN+OOCCCCCOCOONOOOCCCCCOCN+OOON/rB:s1;s2;s3;s4;s1s5;s6;s7;d8;s8;s10;s11;s12;s10;s5;s15;s16;s17;s18;s19;s16s20;s20;s22;s19;s18;s17;s4;s3;s28;s29;s30;s31;s32;s29s33;s33;s35;s32;s31;s30;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H45N5O13+2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 16 |
ZAP Information [?]
Total: | -92.8117 |
Area: | 774.955 |
Solvation: | -112.186 |
Coulombic: | -106.574 |
Bond Count [?]
All: | 42 |
Single: | 41 |
Double: | 1 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 587.619 |
H-Bond Donors: | 13 |
H-Bond Acceptors: | 18 |
XLogP: | -7.63 |
LogP (Chemaxon): | -7.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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