Chemical ID: 5688909

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
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

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