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Physagulide J

CAT: 0013-GTR19218566-01Size: 5 mgDry Ice: NoHazardous: No
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Description
Physagulide J is a withanolide isolated from Physalis angulata L., demonstrating both anti-inflammatory and anti-tumor activities. Research applications include in vitro studies on cancer cell lines and in vivo models investigating its mechanisms of action for inflammatory and oncological research.
CAS Number
1496524-09-4
Smiles
C[C@]12[C@]3 ([C@] (O3) (C[C@@]4 ([C@@]1 (CC[C@@]5 (C) [C@]4 (O) [C@@H] (OC (C) =O) C[C@@]5 ([C@H] (C) [C@]6 (CC (C) =C (C) C (=O) O6) [H]) [H]) [H]) [H]) [H]) CC=CC2=O
Molecular Formula
C30H40O7
Molecular Weight
512.63
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 134135392
CAS Number1496524-09-4
PubChem CID134135392
IUPAC Name[(1S,2R,7S,9R,11R,12S,13S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
Molecular FormulaC30H40O7
Molecular Weight512.6
XLogP3.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count37
Formal Charge0
Complexity1140
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)C
InChI
InChI=1S/C30H40O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,17,19-22,24-25,34H,9-14H2,1-6H3/t17-,19-,20+,21+,22+,24+,25-,27+,28-,29+,30+/m0/s1
InChIKey
IKIQWRCLUGSCEA-ITBIZAQQSA-N
Chemical Structure
2D Structure
2D structure of CID 134135392
CAS: 1496524-09-4
CID: 134135392
Formula: C30H40O7
MW: 512.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight512.6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass512.27740361
Monoisotopic Mass512.27740361
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity1140
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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