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5-Hydroxydequelin

CAT: 0926-FH157107-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FH157107-01Size:1 mg
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CAS Number
82-09-7
Synonyms
Toxicarol
Smiles
CC1 (C=CC2=C (O1) C=C (C3=C2O[C@@H]4COC5=CC (=C (C=C5[C@@H]4C3=O) OC) OC) O) C
Molecular Formula
C20H22O7
Molecular Weight
374.38 g/mol
Controlled
No

Chemical Information

Alpha-Toxicarol

Toxicarol is a member of isoflavanones.

CAS Number82-09-7
PubChem CID442826
IUPAC Name(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Molecular FormulaC23H22O7
Molecular Weight410.4
XLogP3.9
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity706
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C
InChI
InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
InChIKey
JLTNCZQNGBLBGO-MOPGFXCFSA-N
Chemical Structure
2D Structure
2D structure of Alpha-Toxicarol
CAS: 82-09-7
CID: 442826
Formula: C23H22O7
MW: 410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass410.13655304
Monoisotopic Mass410.13655304
Topological Polar Surface Area83.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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