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Carasiphenol C

CAT: 0804-HY-N8904Size: 1 EachDry Ice: NoHazardous: No
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Description
Carasiphenol C is a stilbenoid. Carasiphenol C can be isolated from Caragana sinica. Caragana sinica is widely used as a folk medicine[1].
CAS Number
868168-04-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer; Others
Assay Protocol
https://www.medchemexpress.com/carasiphenol-c.html
Solubility
10 mM in DMSO
Smiles
OC1=C2C([C@]([C@@](C(C=C3)=CC=C3O)([H])C4=C5O)([H])[C@](C4=CC(O)=C5)([H])[C@]2([H])C(C=C6)=CC=C6O)=C7[C@](C8=CC(O)=CC(O)=C8)([H])[C@@](C(C=C9)=CC=C9O)([H])OC7=C1
Molecular Formula
C42H32O9
Molecular Weight
680.70
References & Citations
[1]Shuguang Wang, et al. Three New Compounds from the Aerial Parts of Caragana sinica. 88 (8), 2315–2321.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

CID 134715146
CAS Number868168-04-1
PubChem CID134715146
IUPAC Name(1R,4S,11R,12R,19R)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
Molecular FormulaC42H32O9
Molecular Weight680.7
XLogP6.8
Topological Polar Surface Area171
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count51
Formal Charge0
Complexity1180
SMILES
C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC7=C6[C@@H](C(O7)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O)O
InChI
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-30(36)49)37-34(20-3-9-24(44)10-4-20)38-31(50)18-32-39(41(38)40(33)37)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35+,37+,40+,42?/m1/s1
InChIKey
INYJURCVVVSCHN-YQYBLDPYSA-N
Chemical Structure
2D Structure
2D structure of CID 134715146
CAS: 868168-04-1
CID: 134715146
Formula: C42H32O9
MW: 680.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.7
XLogP36.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass680.20463259
Monoisotopic Mass680.20463259
Topological Polar Surface Area171 Ų
Heavy Atom Count51
Formal Charge0
Complexity1180
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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