6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

• ChemBase ID: 102893
• Molecular Formular: C54H90N6O18
• Molecular Mass: 1111.3218
• Monoisotopic Mass: 1110.63116007
• SMILES: CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• Canonical SMILES: CC1OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)
• InChIKey: FCFNRCROJUBPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• IUPAC Traditional name: valinomycin
• Synonyms: VALINOMYCIN

Database IDs

• CAS Number: 2001-95-8
• EC Number: 217-896-6
• PubChem SID: 162090098
• PubChem CID: 5649
• CHEMBL: 223643
• Chemspider ID: 21493802
• Wikipedia Title: Valinomycin

CALCULATED PROPERTIES

• Acid pKa: 11.189129
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 5.924192
• LogD (pH = 7.4): 5.92413
• Log P: 5.9241924
• Molar Refractivity: 276.8304 cm^3
• Polarizability: 111.62216 Å^3
• Polar Surface Area: 332.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol, ethanol, ethyl acetate, petrol-ether, dichloromethane
• Apperance: White solid
• Melting Point: 172°C –177 °C; 184-190°C
• Absorption Wavelength: 220 nm

Safety Information

• Storage Condition: 2-8°C
• RTECS: YV9468000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: I
• Australian Hazchem: 2XE
• Risk Statements: R:27/28
• Safety Statements: R; S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• Main Hazard: Neurotoxicant

Product Information

• Purity: ≥93%

DETAILS

MP Biomedicals - 02105010

Purity: 93%
Crystalline
A metabolite with a broad antibiotic spectrum. Inhibitor of mitochondrial action.