Calcium Sennoside

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₄₂H₃₆CaO₁₈

Molecular Weight

868.8 g/mol

InChI Key

WWBLQFQARJRROH-WTWBKABESA-L

1 2D Structure

Calcium Sennoside

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;(9R)-9-[(9R)-2-carboxylato-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-anthracene-2-carboxylate

2.1.2 InChI

InChI=1S/C42H38O18.Ca/c43-11-23-31(47)35(51)37(53)39(59-23)17-5-1-3-15-25(19-7-13(41(55)56)9-21(45)29(19)33(49)27(15)17)26-16-4-2-6-18(40-38(54)36(52)32(48)24(12-44)60-40)28(16)34(50)30-20(26)8-14(42(57)58)10-22(30)46;/h1-10,23-26,31-32,35-40,43-48,51-54H,11-12H2,(H,55,56)(H,57,58);/q;+2/p-2/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,39+,40+;/m1./s1

2.1.3 InChI Key

WWBLQFQARJRROH-WTWBKABESA-L

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)C3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)C7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)[O-])C=C(C=C4O)C(=O)[O-].[Ca+2]

2.1.5 Isomeric SMILES

C1=CC2=C(C(=C1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)[O-])C=C(C=C4O)C(=O)[O-].[Ca+2]

2.2 Create Date

2013-05-09

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₃₆CaO₁₈
Molecular Weight	868.8 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	4
Exact Mass	868.1527551 g/mol
Monoisotopic Mass	868.1527551 g/mol
Topological Polar Surface Area	335 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1520
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2