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2D Structure
Also known as:
Molecular Formula
C50H62CaF2O10
Molecular Weight
901.1  g/mol
InChI Key
KDDZXVQCHUXALQ-NIQIMLPHSA-L

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;1,2-bis(ethenyl)benzene;1,3-bis(ethenyl)benzene;1,4-bis(ethenyl)benzene;2-fluoroprop-2-enoate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;octa-1,7-diene
2.1.2 InChI
InChI=1S/3C10H10.C8H14.C6H14O6.2C3H3FO2.Ca/c1-3-9-5-7-10(4-2)8-6-9;1-3-9-6-5-7-10(4-2)8-9;1-3-9-7-5-6-8-10(9)4-2;1-3-5-7-8-6-4-2;7-1-3(9)5(11)6(12)4(10)2-8;2*1-2(4)3(5)6;/h3*3-8H,1-2H2;3-4H,1-2,5-8H2;3-12H,1-2H2;2*1H2,(H,5,6);/q;;;;;;;+2/p-2/t;;;;3-,4+,5-,6-;;;/m....1.../s1
2.1.3 InChI Key
KDDZXVQCHUXALQ-NIQIMLPHSA-L
2.1.4 Canonical SMILES
C=CCCCCC=C.C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C.C=CC1=CC=CC=C1C=C.C=C(C(=O)[O-])F.C=C(C(=O)[O-])F.C(C(C(C(C(CO)O)O)O)O)O.[Ca+2]
2.1.5 Isomeric SMILES
C=CCCCCC=C.C=CC1=CC=C(C=C1)C=C.C=CC1=CC(=CC=C1)C=C.C=CC1=CC=CC=C1C=C.C=C(C(=O)[O-])F.C=C(C(=O)[O-])F.C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O.[Ca+2]
2.2 Create Date
2015-01-24
3 Chemical and Physical Properties
Molecular Weight 901.1 g/mol
Molecular Formula C50H62CaF2O10
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass900.3936953 g/mol
Monoisotopic Mass900.3936953 g/mol
Topological Polar Surface Area202 A^2
Heavy Atom Count63
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count8
4 Drug and Medication Information
4.1 Drug Information
1 of 1  
Drug NameVELTASSA
Active IngredientPATIROMER SORBITEX CALCIUM
CompanyRELYPSA INC (Application Number: N205739. Patents: 7556799, 8147873, 8216560, 8282913, 8287847, 8337824, 8475780, 8778324, 8889115, 9492476, 9925212)