CALX8

Catalog	DGS1872296371
CAS	1872296-37-1
Synonyms	26,27,28-Trihydroxy-25-(octyloxy)-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-5,11,17-triacetic acid, trisodium salt
IUPAC Name	trisodium;2-[11,17-bis(carboxylatomethyl)-26,27,28-trihydroxy-25-octoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]acetate
Molecular Weight	776.8
Molecular Formula	C42H43O103Na
InChI	InChI=1S/C42H46O10.3Na/c1-2-3-4-5-6-7-11-52-42-28-9-8-10-29(42)22-31-13-26(19-37(45)46)15-33(40(31)50)24-35-17-27(20-38(47)48)16-34(41(35)51)23-32-14-25(18-36(43)44)12-30(21-28)39(32)49;;;/h8-10,12-17,49-51H,2-7,11,18-24H2,1H3,(H,43,44)(H,45,46)(H,47,48);;;/q;3*+1/p-3
InChI Key	ZRSXWXAIYDSMMI-UHFFFAOYSA-K
Solubility	Soluble in methanol, DMSO and water
Appearance	Beige powder
Complexity	1060
Critical Micelle Concentration	2.2 mM
Exact Mass	776.25493041
Formal Charge	0
Heavy Atom Count	55
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	3
Isomeric SMILES	CCCCCCCCOC1=C2CC3=C(C(=CC(=C3)CC(=O)[O-])CC4=C(C(=CC(=C4)CC(=O)[O-])CC5=CC(=CC(=C5O)CC1=CC=C2)CC(=O)[O-])O)O.[Na+].[Na+].[Na+]
Monoisotopic Mass	776.25493041
Rotatable Bond Count	11
Shipping	Wet ice
Stability	≥1 year
Storage Conditions	-20 °C
Topological Polar Surface Area	190 Ų