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Rutaevin

CAT: 0127-BUP00851-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00851-04Size:25 mg
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CAS Number
33237-37-5
Purity
=98%
Smiles
C[C@]12[C@]34[C@](C)([C@@H](OC(=O)[C@]3(O4)[H])C=5C=COC5)CC[C@@]1([C@]67[C@](C(=O)[C@@H]2O)(C(C)(C)O[C@]6(CC(=O)OC7)[H])[H])[H]

Chemical Information

Rutaevin

Rutaevin is a steroid lactone.

CAS Number33237-37-5
PubChem CID441805
IUPAC Name(1R,2R,7S,10R,12R,13S,14R,16S,19S,20S)-19-(furan-3-yl)-12-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
Molecular FormulaC26H30O9
Molecular Weight486.5
XLogP1.3
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity1040
SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)([C@H](C(=O)[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)O)C
InChI
InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1
InChIKey
YZMKFMIZNSOPSN-XGTMLCIVSA-N
Chemical Structure
2D Structure
2D structure of Rutaevin
CAS: 33237-37-5
CID: 441805
Formula: C26H30O9
MW: 486.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.5
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count1
Exact Mass486.18898253
Monoisotopic Mass486.18898253
Topological Polar Surface Area125 Ų
Heavy Atom Count35
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TBZ2246Rutaevin
MBS5787331Rutaevin 7-acetate

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