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Physalin B

CAT: 0013-GTR19269489Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269489Size:5 mg
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Description
Physalin B
CAS Number
23133-56-4
Purity
>=98%
Molecular Formula
C28H30O9
Molecular Weight
510.53
Notes
For research use only.

Chemical Information

Physalin B

CID 11613161 has been reported in Witheringia solanacea, Alkekengi officinarum, and other organisms with data available.

CAS Number23133-56-4
PubChem CID11613161
IUPAC Name(1R,2S,5R,8S,9R,17R,18R,21S,24R,26S,27S)-5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-11,14-diene-4,10,22,29-tetrone
Molecular FormulaC28H30O9
Molecular Weight510.5
XLogP0.8
Topological Polar Surface Area125
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Heavy Atom Count37
Formal Charge0
Complexity1300
SMILES
C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7CC=C8CC=CC(=O)[C@@]8([C@H]7CC[C@@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C
InChI
InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1
InChIKey
HVTFEHJSUSPQBK-DNJDGUCCSA-N
Chemical Structure
2D Structure
2D structure of Physalin B
CAS: 23133-56-4
CID: 11613161
Formula: C28H30O9
MW: 510.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.5
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count0
Exact Mass510.18898253
Monoisotopic Mass510.18898253
Topological Polar Surface Area125 Ų
Heavy Atom Count37
Formal Charge0
Complexity1300
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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