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Withaphysalin A

CAT: 0926-HCA42372-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-HCA42372-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
57423-72-0
Smiles
CC1=C (C (=O) OC (C1) C2 (C3CCC4 (C3 (CCC5C4CC=C6C5 (C (=O) C=CC6) C) C (=O) O2) O) C) C
Molecular Formula
C28H34O6
Molecular Weight
466.6 g/mol
Controlled
No

Chemical Information

(1R,2R,5S,6R,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione

See also: Withaphysalin A (annotation moved to).

CAS Number57423-72-0
PubChem CID180584
IUPAC Name(1R,2R,5S,6R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
Molecular FormulaC28H34O6
Molecular Weight466.6
XLogP3
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count34
Formal Charge0
Complexity1110
SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4(C3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C(=O)O2)O)C)C
InChI
InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27?,28+/m0/s1
InChIKey
XXDCTQHRVNTDTI-OZKLRMFXSA-N
Chemical Structure
2D Structure
2D structure of (1R,2R,5S,6R,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CAS: 57423-72-0
CID: 180584
Formula: C28H34O6
MW: 466.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass466.23553880
Monoisotopic Mass466.23553880
Topological Polar Surface Area89.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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