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Cirrhopetalanthrin

CAT: 0804-HY-N11251Size: 1 EachDry Ice: NoHazardous: No
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Description
Cirrhopetalanthrin (Blestriarene C) is a natural product[1].
CAS Number
120090-81-5
Product Name Alternative
Blestriarene C
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/cirrhopetalanthrin.html
Smiles
OC1=CC=C2C(C=CC3=[C@]([C@]4=C5C=CC6=CC(O)=CC=C6C5=C(OC)C=C4O)C(O)=CC(OC)=C32)=C1
Molecular Formula
C30H22O6
Molecular Weight
478.49
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cirrhopetalanthin

Cirrhopetalanthin has been reported in Gymnadenia conopsea, Bletilla striata, and other organisms with data available.

CAS Number120090-81-5
PubChem CID9982511
IUPAC Name1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol
Molecular FormulaC30H22O6
Molecular Weight478.5
XLogP7.1
Topological Polar Surface Area99.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity700
SMILES
COC1=C2C3=C(C=CC2=C(C(=C1)O)C4=C5C=CC6=C(C5=C(C=C4O)OC)C=CC(=C6)O)C=C(C=C3)O
InChI
InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3
InChIKey
CNLFNDMTGHNGIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cirrhopetalanthin
CAS: 120090-81-5
CID: 9982511
Formula: C30H22O6
MW: 478.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.5
XLogP37.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass478.14163842
Monoisotopic Mass478.14163842
Topological Polar Surface Area99.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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