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6α-Chloro-5β-hydroxywithaferin A

CAT: 0931-TN1326-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1326-01Size:1 mg
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CAS Number
52329-20-1
Target
Others
Related Pathways
Others
Purity
0.9994
Bioactivity
6α-Chloro-5β-hydroxywithaferin A is a natural lactone compound exhibiting inhibitory activity against MCF7 and A549 cells.
Smiles
C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@H](C)[C@]5(CC(C)=C(CO)C(=O)O5)[H])(CC4)[H])[H])(C[C@H](Cl)[C@]1(O)[C@@H](O)C=CC2=O)[H])[H]
Molecular Formula
C28H39ClO6
Molecular Weight
507.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

6Alpha-Chloro-5Beta-Hydroxywithaferin A

6alpha-chloro-5beta-hydroxywithaferin A has been reported in Vassobia breviflora, Withania aristata, and Withania somnifera with data available.

CAS Number52329-20-1
PubChem CID70686220
IUPAC Name(2R)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Molecular FormulaC28H39ClO6
Molecular Weight507.1
XLogP4.1
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity990
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)C)CO
InChI
InChI=1S/C28H39ClO6/c1-14-11-21(35-25(33)17(14)13-30)15(2)18-5-6-19-16-12-22(29)28(34)24(32)8-7-23(31)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-22,24,30,32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24-,26+,27-,28-/m0/s1
InChIKey
YCFROFMCBMCGDC-PNJOURQRSA-N
Chemical Structure
2D Structure
2D structure of 6Alpha-Chloro-5Beta-Hydroxywithaferin A
CAS: 52329-20-1
CID: 70686220
Formula: C28H39ClO6
MW: 507.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.1
XLogP34.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass506.2435167
Monoisotopic Mass506.2435167
Topological Polar Surface Area104 Ų
Heavy Atom Count35
Formal Charge0
Complexity990
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

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