CALXCHOL

Catalog	DGS2121543664
CAS	2121543-66-4
Synonyms	25-[[1-(3α)-Cholest-5-en-3-yl-1H-1,2,3-triazol-4-yl]methoxy]-26,27,28-trihydroxy-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)-25-[[1-[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]triazol-4-yl]methoxy]-26,27,28-trihydroxy-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	1114.3
Molecular Formula	C64H74N3O10Na3
InChI	InChI=1S/C64H77N3O10.3Na/c1-36(2)8-6-9-37(3)53-14-15-54-52-13-12-49-33-51(16-18-63(49,4)55(52)17-19-64(53,54)5)67-34-50(65-66-67)35-77-62-41-10-7-11-42(62)30-44-21-39(27-57(70)71)23-46(60(44)75)32-48-25-40(28-58(72)73)24-47(61(48)76)31-45-22-38(26-56(68)69)20-43(29-41)59(45)74;;;/h7,10-12,20-25,34,36-37,51-55,74-76H,6,8-9,13-19,26-33,35H2,1-5H3,(H,68,69)(H,70,71)(H,72,73);;;/q;3*+1/p-3/t37-,51-,52+,53-,54+,55+,63+,64-;;;/m1.../s1
InChI Key	IBMADTNQZCIUIO-SCODGLSTSA-K
Purity	≥85%
Solubility	Soluble in water (up to 4%)
Appearance	Beige powder
Complexity	1990
Exact Mass	1113.50672841
Formal Charge	0
Heavy Atom Count	80
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	3
Isomeric SMILES	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N5C=C(N=N5)COC6=C7CC8=C(C(=CC(=C8)CC(=O)[O-])CC9=C(C(=CC(=C9)CC(=O)[O-])CC1=CC(=CC(=C1O)CC6=CC=C7)CC(=O)[O-])O)O)C)C.[Na+].[Na+].[Na+]
Monoisotopic Mass	1113.50672841
Rotatable Bond Count	12
Shipping	Wet ice
Stability	≥1 year
Storage Conditions	-20 °C
Topological Polar Surface Area	221 Ų