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4',4''-Dihydroxyanigorootin

CAT: 0804-HY-N9038Size: InquireDry Ice: NoHazardous: No
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CAS Number
448949-11-9
UNSPSC Description
4',4''-Dihydroxyanigorootin is a Phenols product that can be isolated from the rhizomes of Musa cv.“thepanom” (BBB).[1].
Target Antigen
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/4-4-dihydroxyanigorootin.html
Smiles
O[C@@]12[C@@](C(C3=C4C=CC(C(C=C5)=CC=C5O)=C3C2=O)=C(C=C4)O[C@@]67O)([H])[C@@]6([H])C(C8=C9C=CC(C(C=C%10)=CC=C%10O)=C8C7=O)=C(C=C9)O1
Molecular Weight
606.58
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

4',4''-Dihydroxyanigorootin
CAS Number448949-11-9
PubChem CID22297174
IUPAC Name1,14-dihydroxy-9,22-bis(4-hydroxyphenyl)-2,15-dioxaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-3(12),4,6(11),7,9,16(25),17,19(24),20,22-decaene-27,28-dione
Molecular FormulaC38H22O8
Molecular Weight606.6
XLogP6
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1170
SMILES
C1=CC(=C2C3=C1C=CC4=C3C5C6C7=C(C=CC8=C7C(=C(C=C8)C9=CC=C(C=C9)O)C(=O)C6(O4)O)OC5(C2=O)O)C1=CC=C(C=C1)O
InChI
InChI=1S/C38H22O8/c39-21-9-1-17(2-10-21)23-13-5-19-7-15-25-31-27(19)29(23)35(41)37(43)33(31)34-32-26(45-37)16-8-20-6-14-24(18-3-11-22(40)12-4-18)30(28(20)32)36(42)38(34,44)46-25/h1-16,33-34,39-40,43-44H
InChIKey
MQHLUOTXEDJGPU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4',4''-Dihydroxyanigorootin
CAS: 448949-11-9
CID: 22297174
Formula: C38H22O8
MW: 606.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.6
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass606.13146766
Monoisotopic Mass606.13146766
Topological Polar Surface Area134 Ų
Heavy Atom Count46
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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YSA94911-014',4''-Dihydroxyanigorootin
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