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Chemical ID: 5245238

c1cc(c(cc1O)O)c2c(c(=[O+][Ca+2][O+]=c3c4c(cc(cc4oc(c3O)c5ccc(cc5O)O)O)[OH2+])c6c(cc(cc6o2)O)[OH2+])O

Chemical ID:

5245238

Name [?]:

bis[[2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-oxonio-chromen-4-ylidene]oxonio]calcium

SMILES [?]:

c1cc(c(cc1O)O)c2c(c(=[O+][Ca+2][O+]=c3c4c(cc(cc4oc(c3O)c5ccc(cc5O)O)O)[OH2+])c6c(cc(cc6o2)O)[OH2+])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;;+4/p+2

InChi Info:

AuxInfo=1/1/N:1,2,5,38,40,6,39,3,4,37,41,36,11,10,9,7,43,8,44,12,45,42;28,27,30,18,20,29,19,26,31,17,21,16,15,24,23,33,34,32,35,14,25,22;13/rA:45nCCCCCCOOCCCO+Ca+2O+CCCCCCCOCCOCCCCCCOOOO+CCCCCCOOO+O/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;w11;s12;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15d23;s24;s23;s26;d27;s28;d29;d26s30;s31;s29;s19;s17;s11;s36;d37;s38;d39;d36s40;s9s41;s39;s37;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₂₂CaO₁₄₊₆
All Atoms:	45
Heavy Atoms:	45
Chiral Atoms:	0

ZAP Information [?]

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

Bond Count [?]

All:	50
Single:	34
Double:	16
Rotors:	4
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	646.565
H-Bond Donors:	8
H-Bond Acceptors:	12
XLogP:	1.86
LogP (Chemaxon):	-0.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value