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Withanone

CAT: 0926-CBA57038-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-CBA57038-02Size:5 mg
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CAS Number
27570-38-3
MDL Number
MFCD09264639
Smiles
CC1=C (C (=O) O[C@H] (C1) [C@@H] (C) [C@]2 (CC[C@@H]3[C@@]2 (CC[C@H]4[C@H]3[C@H]5[C@H] (O5) [C@@]6 ([C@@]4 (C (=O) C=CC6) C) O) C) O) C
Molecular Formula
C28H38O6
Molecular Weight
470.6 g/mol
Controlled
No

Chemical Information

Withanone

Withanone is a steroid lactone.

CAS Number27570-38-3
PubChem CID21679027
IUPAC Name(1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Molecular FormulaC28H38O6
Molecular Weight470.6
XLogP3.1
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity1030
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C
InChI
InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
InChIKey
FAZIYUIDUNHZRG-PCTWTJKKSA-N
Chemical Structure
2D Structure
2D structure of Withanone
CAS: 27570-38-3
CID: 21679027
Formula: C28H38O6
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass470.26683893
Monoisotopic Mass470.26683893
Topological Polar Surface Area96.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN5259-01Withanone
HY-129692RWithanone (Standard)

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