(1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane

• ChemBase ID: 132915
• Molecular Formular: C28H50N2O2
• Molecular Mass: 446.7088
• Monoisotopic Mass: 446.38722885
• SMILES: C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]2CCN3CCC[C@H]([C@@H]3O2)CC1
• Canonical SMILES: C1CCC[C@@H]2CCCN3[C@H]2O[C@H](CCCCCC[C@@H]2[C@@H]4O[C@H](CC1)CCN4CCC2)CC3
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.2^8,^1^1.0^1^0,^1^5.0^2^5,^2^9]dotriacontane
• IUPAC Traditional name: (1R,8R,10S,15S,22R,29S)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.2^8,^1^1.0^1^0,^1^5.0^2^5,^2^9]dotriacontane
• Synonyms: XeC; Xestospongin C

Database IDs

• CAS Number: 88903-69-9
• MDL Number: MFCD01862629
• PubChem SID: 24902138; 162227192
• PubChem CID: 9846431

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5621114
• LogD (pH = 7.4): 5.832696
• Log P: 6.5351453
• Molar Refractivity: 132.556 cm^3
• Polarizability: 53.107967 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble
• Apperance: colorless film

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Shipped in: dry ice

DETAILS

Sigma Aldrich - X2628

General description
Synthetic form of the macrocyclic bis-1-oxaquinolizidine isolated from the Okanowan marine sponge.
包装
Package under nitrogen, tightly sealed.
Biochem/physiol Actions
Xestospongin C is a selective, reversible and membrane-permeable inhibitor of IP3 receptor. Reversibly blocks bradykinin- and carbamylcholine- Ca2+ efflux from the endoplasmic reticulum stores.