6-({2-[4-(11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl}oxy)-4-hydroxy-2-methyloxan-3-yl carbamate

• ChemBase ID: 105795
• Molecular Formular: C46H75NO14
• Molecular Mass: 866.086
• Monoisotopic Mass: 865.51875609
• SMILES: CCC1C(O)C(C)C/C(=C/C=C/C(OC)C(OC(=O)/C(=C/C(=C/C(C)C1O)/C)/OC)C(C)C(O)C(C)C1(O)CC(OC2CC(O)C(OC(=O)N)C(C)O2)C(C)C(O1)/C=C/C)/C
• Canonical SMILES: C/C=C/C1OC(O)(CC(C1C)OC1CC(O)C(C(O1)C)OC(=O)N)C(C(C(C1OC(=O)/C(=C/C(=C/C(C)C(O)C(C(C(C/C(=C/C=C/C1OC)/C)C)O)CC)/C)/OC)C)O)C
• InChI: InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)
• InChIKey: DJZCTUVALDDONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({2-[4-(11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl}oxy)-4-hydroxy-2-methyloxan-3-yl carbamate
• IUPAC Traditional name: 6-({2-[4-(11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-(prop-1-en-1-yl)oxan-4-yl}oxy)-4-hydroxy-2-methyloxan-3-yl carbamate
• Synonyms: Folimycin; CONCANAMYCIN A

Database IDs

• CAS Number: 80890-47-7
• PubChem SID: 162092668
• PubChem CID: 51340299

CALCULATED PROPERTIES

• Acid pKa: 11.676701
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 5.5929136
• LogD (pH = 7.4): 5.5928907
• Log P: 5.5929136
• Molar Refractivity: 232.6526 cm^3
• Polarizability: 91.369026 Å^3
• Polar Surface Area: 225.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Protect from light
• RTECS: CB9732000

Product Information

• Purity: 90%

DETAILS

MP Biomedicals - 02194158

(Folimycin) Purity: 90% Specific inhibitor of V-ATPases. Approximately 10 fold more potent than bafilomycin A.