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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₄₂H₃₆CaO₂₀

Molecular Weight

900.8 g/mol

InChI Key

JQVYZJIFFAHQKX-MCWZPCPVSA-L

1 2D Structure

Sennoside Calcium Salt (Mixture Of A And B)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

calcium;3-carboxy-10-[2-carboxy-4-oxido-10-oxo-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-9-oxo-8-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-1-olate

2.1.2 InChI

InChI=1S/C42H38O20.Ca/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46;/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58);/q;+2/p-2/t23?,24?,25?,26?,31-,32-,35+,36+,37?,38?,41-,42-;/m1./s1

2.1.3 InChI Key

JQVYZJIFFAHQKX-MCWZPCPVSA-L

2.1.4 Canonical SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]

2.1.5 Isomeric SMILES

C1=CC2=C(C(=C1)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8[O-])C(=O)O)C=C(C=C4[O-])C(=O)O.[Ca+2]

2.2 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₃₆CaO₂₀
Molecular Weight	900.8 g/mol
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	9
Exact Mass	900.1425844 g/mol
Monoisotopic Mass	900.1425844 g/mol
Topological Polar Surface Area	354 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1550
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2