20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid

• ChemBase ID: 105805
• Molecular Formular: C47H75NO17
• Molecular Mass: 926.0949
• Monoisotopic Mass: 925.50349995
• SMILES: CC1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)CC(=O)CC(O)C(C(O)CC(OC2OC(C)C(O)C(N)C2O)/C=C\C=C\C=C\C=C\CC/C=C/C=C/C(C)C(O)C1C)C(=O)O
• Canonical SMILES: OC1CCC(O)C(O)CC(=O)CC(O)C(C(=O)O)C(O)CC(/C=C\C=C\C=C\C=C\CC/C=C/C=C/C(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1OC(C)C(C(C1O)N)O
• InChI: InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)
• InChIKey: ZDFDJJJGIRGMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid
• IUPAC Traditional name: 20-[(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy]-4,6,8,11,12,16,18,36-octahydroxy-35,37,38-trimethyl-2,14-dioxo-1-oxacyclooctatriaconta-21,23,25,27,31,33-hexaene-17-carboxylic acid
• Synonyms: NYSTATIN

Database IDs

• CAS Number: 1400-61-9
• EC Number: 215-749-0
• PubChem SID: 162087639
• PubChem CID: 71299651

CALCULATED PROPERTIES

• Acid pKa: 3.6208467
• H Acceptors: 17
• H Donor: 12
• LogD (pH = 5.5): -2.669163
• LogD (pH = 7.4): -2.6722584
• Log P: -2.6661546
• Molar Refractivity: 245.175 cm^3
• Polarizability: 95.01487 Å^3
• Polar Surface Area: 327.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >160°C

Safety Information

• Storage Condition: 2-8°C, Protect from light
• RTECS: RF5950000

DETAILS

MP Biomedicals - 02194534

Cell Culture Reagent
Not less than 4,800 units/mg.
Slightly soluble in H₂ O, slightly soluble in alcohol. Light tan powder.