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Chemical ID: 5263863

c1cc(c(cc1O)O)C2=C(C3=[O+][Ca+2]4([OH+]c5c3c(cc(c5)O)O2)[OH+]c6cc(cc7c6C(=[O+]4)C(=C(O7)c8ccc(cc8O)O)O)O)O

Chemical ID:

5263863

Name [?]:

None

SMILES [?]:

c1cc(c(cc1O)O)C2=C(C3=[O+][Ca+2]4([OH+]c5c3c(cc(c5)O)O2)[OH+]c6cc(cc7c6C(=[O+]4)C(=C(O7)c8ccc(cc8O)O)O)O)O

InChi [?]:

InChI=1/2C15H10O7.Ca/c2*16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15;/h2*1-5,16-19,21H;/q;;+6

InChi Info:

AuxInfo=1/0/N:1,2,5,20,18,6,19,3,4,15,17,16,11,10,9,7,21,8,14,12,45,22;37,36,39,25,27,38,26,35,40,24,28,29,30,32,33,42,44,41,23,31,43,34;13/rA:45cCCCCCCOOCCCO+Ca+2O+CCCCCCOOO+CCCCCCCO+CCOCCCCCCOOOOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;d11;s12;s13;s14;s11s15;d16;s17;d18;d15s19;s19;s9s17;s13;s23;s24;d25;s26;d27;d24s28;s29;s13d30;s30;d32;s28s33;s33;s35;d36;s37;d38;d35s39;s40;s38;s32;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₀CaO₁₄₊₆
All Atoms:	45
Heavy Atoms:	45
Chiral Atoms:	2

ZAP Information [?]

Total:	0.0
Area:	0.0
Solvation:	0.0
Coulombic:	0.0

Bond Count [?]

All:	52
Single:	36
Double:	16
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	644.549
H-Bond Donors:	10
H-Bond Acceptors:	14
XLogP:	3.41
LogP (Chemaxon):	-3.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value