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Chemical ID: 6682417
Chemical ID:
6682417
Name [?]:
bis[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexanoyl]oxy]calcium
SMILES [?]:
C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O[Ca]OC(=O)C(C(C(C(CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O)O)O)O
InChi [?]:
InChI=1/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2
InChi Info:
AuxInfo=1/1/N:11,1,10,2,3,4,14,15,5,9,16,6,12,49,13,48,47,45,44,46,17,18,7,8;27,37,26,35,34,33,24,23,32,25,21,31,28,38,29,39,40,42,43,41,20,22,36,30;19/E:2*(21,22);/rA:49cCCCCCCOOCCCOOCCCOOCaOCOCCCCCOOOCCCCCOCOOOOOOOOOOOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s10;s9;s14;s15;d16;s16;s18;s19;s20;d21;s21;s23;s24;s25;s26;s27;s26;s25;s30;s31;s32;s33;s34;s31s35;s35;s37;s34;s33;s32;s24;s23;s15;s14;s5;s4;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H42CaO24 |
All Atoms: | 49 |
Heavy Atoms: | 49 |
Chiral Atoms: | 18 |
ZAP Information [?]
Total: | 0.0 |
Area: | 0.0 |
Solvation: | 0.0 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 50 |
Single: | 48 |
Double: | 2 |
Rotors: | 20 |
Chiral: | 0 |
Rigid Segments: | 17 |
Chemical Properties
Molecular Weight: | 754.654 |
H-Bond Donors: | 16 |
H-Bond Acceptors: | 24 |
XLogP: | -9.85 |
LogP (Chemaxon): | -6.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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