14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl hexanoate

• ChemBase ID: 105173
• Molecular Formular: C32H48O8
• Molecular Mass: 560.71872
• Monoisotopic Mass: 560.3349185
• SMILES: CCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)CCCCC)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C32H48O8/c1-7-9-11-13-24(34)39-28-20(4)31(38)22(16-21(18-33)17-30(37)23(31)15-19(3)27(30)36)26-29(5,6)32(26,28)40-25(35)14-12-10-8-2/h15-16,20,22-23,26,28,33,37-38H,7-14,17-18H2,1-6H3
• InChIKey: XGPRSRGBAHBMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl hexanoate
• IUPAC Traditional name: 14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl hexanoate
• Synonyms: PHORBOL-12,13-DIHEXANOATE

Database IDs

• CAS Number: 37558-17-1
• PubChem SID: 162092137
• PubChem CID: 538682

CALCULATED PROPERTIES

• Acid pKa: 12.570371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.169852
• LogD (pH = 7.4): 4.169849
• Log P: 4.169852
• Molar Refractivity: 150.9402 cm^3
• Polarizability: 59.766064 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0657000

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158981

Purity: 99%
POSSIBLE CARCINOGEN!