(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate

• ChemBase ID: 154837
• Molecular Formular: C37H72N2O13
• Molecular Mass: 752.97318
• Monoisotopic Mass: 752.50344037
• SMILES: CC[C@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)NC)O)(C)O)C)C)C)O)(C)O.O
• Canonical SMILES: CN[C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@H]1[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@@H](C)C(=O)O[C@@H](CC)[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]1(C)O)C)C)C)O)(C)O.O
• InChI: InChI=1S/C37H70N2O12.H2O/c1-14-26-37(10,45)30(41)23(6)39(12)18-19(2)16-35(8,44)32(51-34-28(40)25(38-11)15-20(3)47-34)21(4)29(22(5)33(43)49-26)50-27-17-36(9,46-13)31(42)24(7)48-27;/h19-32,34,38,40-42,44-45H,14-18H2,1-13H3;1H2/t19-,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
• InChIKey: SREHTTJVVFKIEQ-SXEMRNGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate
• IUPAC Traditional name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-11-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one hydrate
• Synonyms: N′-Desmethylazithromycin hydrate; CP-64434 hydrate

Database IDs

• CAS Number: 172617-84-4(anhydrous)
• MDL Number: MFCD17215969
• PubChem SID: 162248975
• PubChem CID: 51371282

CALCULATED PROPERTIES

• Acid pKa: 12.432754
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -4.4850783
• LogD (pH = 7.4): -2.1366856
• Log P: 2.0617337
• Molar Refractivity: 188.8135 cm^3
• Polarizability: 77.17386 Å^3
• Polar Surface Area: 188.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to off-white powder

Safety Information

• German water hazard class: 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C37H70N2O12 · xH2O

DETAILS

Sigma Aldrich - PZ0130

Biochem/physiol Actions
CP-064434 is an antibiotic; anti-proliferative HDAC inhibitor.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.