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-14-yl 2-methylpropanoate

• ChemBase ID: 105267
• Molecular Formular: C24H34O6
• Molecular Mass: 418.52316
• Monoisotopic Mass: 418.23553881
• SMILES: CC(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C1C2(C)C
• Canonical SMILES: OCC1=CC2C3C(C3(C)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C(C)C
• InChI: InChI=1S/C24H34O6/c1-11(2)21(27)30-19-13(4)24(29)15(17-18(19)22(17,5)6)8-14(10-25)9-23(28)16(24)7-12(3)20(23)26/h7-8,11,13,15-19,25,28-29H,9-10H2,1-6H3
• InChIKey: LQABOBXOLJMUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-14-yl 2-methylpropanoate
• IUPAC Traditional name: 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-14-yl 2-methylpropanoate
• Synonyms: 12-DEOXYPHORBOL-13-ISOBUTYRATE

Database IDs

• CAS Number: 25090-74-8
• PubChem SID: 162093585
• PubChem CID: 44134667

CALCULATED PROPERTIES

• Acid pKa: 12.570893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7512496
• LogD (pH = 7.4): 1.7512467
• Log P: 1.7512497
• Molar Refractivity: 112.9102 cm^3
• Polarizability: 44.261948 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0668200

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159582

Purity: 99% POSSIBLE CARCINOGEN