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Sennoside A1

CAT: 0926-RCA57530-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-RCA57530-01Size:25 mg
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CAS Number
66575-30-2
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=C8O) C (=O) O) C=C (C=C4O) C (=O) O
Molecular Formula
C42H38O20
Molecular Weight
862.7 g/mol
Controlled
No

Chemical Information

Sennoside

Sennoside is a diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has a role as a laxative and a cathartic. It contains a sennoside B and a sennoside A.

CAS Number66575-30-2
PubChem CID656822
IUPAC Name9-[2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Molecular FormulaC42H38O20
Molecular Weight862.7
XLogP1.2
Topological Polar Surface Area348
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Heavy Atom Count62
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(C2C5C6=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
InChI
InChI=1S/C42H38O20/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)/t23-,24-,25?,26?,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChIKey
IPQVTOJGNYVQEO-JLDSCGAUSA-N
Chemical Structure
2D Structure
2D structure of Sennoside
CAS: 66575-30-2
CID: 656822
Formula: C42H38O20
MW: 862.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight862.7
XLogP31.2
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Exact Mass862.19564360
Monoisotopic Mass862.19564360
Topological Polar Surface Area348 Ų
Heavy Atom Count62
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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