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155521-45-2 | Dammar-13(17)-en-3-one, 16,23-epoxy-11,24,25-trihydroxy-, (8α,9β,11β,14β,16β,23S,24R)-
CAS No: 155521-45-2 Catalog No: AG001NZB MDL No:
Product Description
Catalog Number:
AG001NZB
Chemical Name:
Dammar-13(17)-en-3-one, 16,23-epoxy-11,24,25-trihydroxy-, (8α,9β,11β,14β,16β,23S,24R)-
CAS Number:
155521-45-2
Molecular Formula:
C30H48O5
Molecular Weight:
488.6991
IUPAC Name:
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one
InChI:
InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1
InChI Key:
YNKJSQIXVXWFBK-SLGDLKFASA-N
SMILES:
O[C@H]1CC2=C3[C@H](C)C[C@H](O[C@H]3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H](C(O)(C)C)O
Properties
Complexity:
950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
488.35g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
488.709g/mol
Monoisotopic Mass:
488.35g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| [Chemical constituents of Alisma orientalis and their immunosuppressive function]. | Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20090401 |
| A new triterpene and anti-hepatitis B virus active compounds from Alisma orientalis. | Planta medica 20060801 |
| [Studies on triterpenes chemical constituents in rhizome of Alisma gramineum]. | Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20050801 |
| Effects of sesquiterpenes and triterpenes from the rhizome of Alisma orientale on nitric oxide production in lipopolysaccharide-activated macrophages: absolute stereostructures of alismaketones-B 23-acetate and -C 23-acetate. | Bioorganic & medicinal chemistry letters 19991101 |
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