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16-Oxoalisol A

CAT: 0804-HY-N7950Size: 1 EachDry Ice: NoHazardous: No
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Description
16-Oxoalisol A is a triterpene in Rhizoma Alismatis. Rhizoma Alismatis is a commonly used traditional Chinese medicine (TCM) . Rhizoma Alismatis can be used for the research of urinary tract diseases[1].
CAS Number
124515-98-6
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/16-oxoalisol-a.html
Solubility
10 mM in DMSO
Smiles
C[C@]([C@]1(CC2=O)C)(CC[C@@]3([H])C4(C)C)[C@]([C@H](CC1=C2[C@H](C)C[C@H](O)[C@@H](O)C(C)(O)C)O)([H])[C@]3(CCC4=O)C
Molecular Formula
C30H48O6
Molecular Weight
504.70
References & Citations
[1]Lin-Lin Chen, et al. Identification and determination of the major triterpenes in Rhizoma Alismatis by HPLC-evaporative light scattering detection and HPLC/electrospray ionization-MS. J AOAC Int. 2013 Mar-Apr;96 (2) :260-4.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

16-Oxoalisol A
CAS Number124515-98-6
PubChem CID9983614
IUPAC Name(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
Molecular FormulaC30H48O6
Molecular Weight504.7
XLogP2.9
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity980
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1=O)C)C)(C)C)C)O
InChI
InChI=1S/C30H48O6/c1-16(13-19(32)25(35)27(4,5)36)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32,35-36H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1
InChIKey
CUDQRGCYJUHPER-KXVAGGRESA-N
Chemical Structure
2D Structure
2D structure of 16-Oxoalisol A
CAS: 124515-98-6
CID: 9983614
Formula: C30H48O6
MW: 504.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.7
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass504.34508925
Monoisotopic Mass504.34508925
Topological Polar Surface Area115 Ų
Heavy Atom Count36
Formal Charge0
Complexity980
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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