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3beta-Methoxy-2,3-dihydrowithaferin A

CAT: 1410-M31877-01Size: 1 EachDry Ice: NoHazardous: No
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Description
3beta-Methoxy-2,3-dihydrowithaferin A has cytoprotective activity, it protects normal cells against stress.
CAS Number
73365-94-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
502.65
Molecular Formula
C29H42O7
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

2,3-dihydro-3beta-methoxy withaferin A

2,3-dihydro-3beta-methoxy withaferin A is a withanolide that is 2,3-dihydrowithaferin A substituted by a beta-methoxy group at position 3. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is an epoxy steroid, a primary alcohol, a delta-lactone, a secondary alcohol, a 27-hydroxy steroid, an ergostanoid, a 4-hydroxy steroid and a withanolide. It is functionally related to a withaferin A.

CAS Number73365-94-3
PubChem CID10767792
IUPAC Name(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Molecular FormulaC29H42O7
Molecular Weight502.6
XLogP3.4
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity1010
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]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)CO
InChI
InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
InChIKey
MKTMIPAPOLDOQT-QAYSIJLNSA-N
Chemical Structure
2D Structure
2D structure of 2,3-dihydro-3beta-methoxy withaferin A
CAS: 73365-94-3
CID: 10767792
Formula: C29H42O7
MW: 502.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass502.29305367
Monoisotopic Mass502.29305367
Topological Polar Surface Area106 Ų
Heavy Atom Count36
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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