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7Beta-Methoxyrosmanol

CAT: 0926-ZAA70338-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZAA70338-01Size:10 mg
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CAS Number
24703-38-6
Smiles
COC1=C (C=NC=C1C (=O) O) Br
Molecular Formula
C21H28O5
Molecular Weight
360.40 g/mol
Controlled
No

Chemical Information

7beta-Methoxyrosmanol

7beta-Methoxyrosmanol has been reported in Salvia officinalis, Salvia, and other organisms with data available.

CAS Number24703-38-6
PubChem CID46883406
IUPAC Name(1R,8R,9S,10S)-3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Molecular FormulaC21H28O5
Molecular Weight360.4
XLogP3.9
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity587
SMILES
CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)OC)O)O
InChI
InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17-,18+,21+/m1/s1
InChIKey
XNPVHIQPSAZTLC-WIRSXHRWSA-N
Chemical Structure
2D Structure
2D structure of 7beta-Methoxyrosmanol
CAS: 24703-38-6
CID: 46883406
Formula: C21H28O5
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass360.19367399
Monoisotopic Mass360.19367399
Topological Polar Surface Area76 Ų
Heavy Atom Count26
Formal Charge0
Complexity587
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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