CAS
51592-06-4 Purity
95%
51592-06-4 Purity
95%
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SIMMONDSIN
CAS
51771-52-9
Catalog Number
ACM51771529
Category
Main Products
Molecular Weight
375.38
Molecular Formula
C16H25NO9
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Specification
Melting Point
95 - 100 °C
Appearance
White powder
What is the chemical formula of simmondsin?
The chemical formula of simmondsin is C16H25NO9.
What are the synonyms for simmondsin?
Some synonyms for simmondsin include O51H15R39K, 51771-52-9, and (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile.
What is the molecular weight of simmondsin?
The molecular weight of simmondsin is 375.37 g/mol.
When was simmondsin created?
Simmondsin was created on April 28, 2006.
What is the description of simmondsin?
Simmondsin is described as a glycoside.
Where can simmondsin be found?
Simmondsin can be found in Ehretia philippinensis and Simmondsia chinensis.
What is the IUPAC name of simmondsin?
The IUPAC name of simmondsin is (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile.
What is the InChI of simmondsin?
The InChI of simmondsin is InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1.
What is the CAS number of simmondsin?
The CAS number of simmondsin is 51771-52-9.
What are the computed properties of simmondsin?
The computed properties of simmondsin include a molecular weight of 375.37 g/mol, XLogP3-AA value of -3.3, hydrogen bond donor count of 5, hydrogen bond acceptor count of 10, rotatable bond count, exact mass of 375.15293138 g/mol, topological polar surface area of 162Ų, heavy atom count of 26, formal charge of 0, complexity of 547, isotope atom count, defined atom stereocenter count of 9, undefined atom stereocenter count, defined bond stereocenter count of 1, undefined bond stereocenter count, covalently-bonded unit count, and the compound is canonicalized.
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