6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl hexanoate

• ChemBase ID: 105290
• Molecular Formular: C32H46O12
• Molecular Mass: 622.70044
• Monoisotopic Mass: 622.29892691
• SMILES: CCCCCC(=O)OC1C(OC(=O)/C(=C\C)/C)C(=C2C3OC(=O)C(C)(O)C3(O)C(CC(C)(OC(=O)C)C12)OC(=O)CCC)C
• Canonical SMILES: CCCCCC(=O)OC1C(OC(=O)/C(=C\C)/C)C(=C2C1C(C)(OC(=O)C)CC(C1(C2OC(=O)C1(C)O)O)OC(=O)CCC)C
• InChI: InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3
• InChIKey: LXWLOFYIORKNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl hexanoate
• IUPAC Traditional name: 6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methylbut-2-enoyl)oxy]-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl hexanoate
• Synonyms: THAPSIGARGICIN

Database IDs

• CAS Number: 67526-94-7
• PubChem SID: 162093586
• PubChem CID: 71299746

CALCULATED PROPERTIES

• Acid pKa: 11.135566
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.495387
• LogD (pH = 7.4): 3.4953084
• Log P: 3.4953883
• Molar Refractivity: 154.6138 cm^3
• Polarizability: 62.235687 Å^3
• Polar Surface Area: 171.96 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159668

Purity: 99%
Less potent analog of Thapsigargin. It has an n-hexanoate ester rather than n-octanoate on the 2-OH.