(4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

• ChemBase ID: 154944
• Molecular Formular: C36H45BrN4O6
• Molecular Mass: 709.6697
• Monoisotopic Mass: 708.25224718
• SMILES: C[C@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C\1)/C)C)C)C)Cc1c2ccccc2[nH]c1Br)c1ccc(cc1)O)C
• Canonical SMILES: C[C@@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3c2cccc3)N(C)C(=O)[C@@H](NC(=O)[C@H](C/C(=C\[C@H](C1)C)/C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/t21-,22-,23-,24-,30+,31+/m0/s1
• InChIKey: GQWYWHOHRVVHAP-FREWARLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
• IUPAC Traditional name: (4R,7R,10S,13S,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
• Synonyms: Jasplakinolide

Database IDs

• MDL Number: MFCD00873735
• PubChem SID: 162249082
• PubChem CID: 25241877

CALCULATED PROPERTIES

• Acid pKa: 9.484174
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 5.0430393
• LogD (pH = 7.4): 5.039543
• Log P: 5.043085
• Molar Refractivity: 184.021 cm^3
• Polarizability: 72.41848 Å^3
• Polar Surface Area: 140.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >2 mg/mL
• Apperance: colorless film

Safety Information

• RTECS: GX7000000
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C36H45BrN4O6