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Sennoside b calciumsalt

CAT: 0926-MS152031-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MS152031-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
52730-37-7
Smiles
C1=CC2=C (C (=C1) O[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) O[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]
Molecular Formula
C42H36CaO20
Molecular Weight
900.8 g/mol
Controlled
No

Chemical Information

(9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R*,S*)-
CAS Number52730-37-7
PubChem CID54703374
IUPAC Namecalcium 3-carboxy-10-[(9S)-2-carboxy-4-oxido-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-9-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-1-olate
Molecular FormulaC42H36CaO20
Molecular Weight900.8
Topological Polar Surface Area354
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Heavy Atom Count63
Formal Charge0
Complexity1550
SMILES
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](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]
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
InChIKey
JQVYZJIFFAHQKX-CNFKCGATSA-L
Chemical Structure
2D Structure
2D structure of (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, calcium salt, (R*,S*)-
CAS: 52730-37-7
CID: 54703374
Formula: C42H36CaO20
MW: 900.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight900.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Exact Mass900.1425844
Monoisotopic Mass900.1425844
Topological Polar Surface Area354 Ų
Heavy Atom Count63
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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