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Xestospongin C

CAT: 0024-sc-201505Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-201505Size:50 µg
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CAS Number
88903-69-9

Chemical Information

Xestospongin C

Xestospongin C is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as an IP3 receptor antagonist, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a marine metabolite. It is an alkaloid, an organonitrogen heterocyclic compound, an oxacycle, an organic heteropentacyclic compound, a tertiary amino compound and a macrocycle.

CAS Number88903-69-9
PubChem CID9846431
IUPAC Name(1S,8R,10S,15R,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
Molecular FormulaC28H50N2O2
Molecular Weight446.7
XLogP7.4
Topological Polar Surface Area24.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count32
Formal Charge0
Complexity510
SMILES
C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@@H]5O4)CC1
InChI
InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1
InChIKey
PQYOPBRFUUEHRC-HCKQMYSWSA-N
Chemical Structure
2D Structure
2D structure of Xestospongin C
CAS: 88903-69-9
CID: 9846431
Formula: C28H50N2O2
MW: 446.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.7
XLogP37.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass446.38722884
Monoisotopic Mass446.38722884
Topological Polar Surface Area24.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
B6668-.1(-)-Xestospongin C
NDA90369-01(-) -Xestospongin C
HY-103312Xestospongin C
TBI1207-10UGXestospongin C, Inhibits IP3-mediated Ca2+ release

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