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

• ChemBase ID: 104513
• Molecular Formular: C22H30O7
• Molecular Mass: 406.4694
• Monoisotopic Mass: 406.1991533
• SMILES: CC1C(O)C2(OC(=O)C)C(C3C=C(CO)CC4(O)C(C=C(C)C4=O)C13O)C2(C)C
• Canonical SMILES: OCC1=CC2C3C(C3(C)C)(OC(=O)C)C(C(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C)O
• InChI: InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3
• InChIKey: SDSVJYOOAPRSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32752-29-7
• PubChem SID: 162092745
• PubChem CID: 612057

CALCULATED PROPERTIES

• Acid pKa: 12.535879
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.33975738
• LogD (pH = 7.4): -0.3397605
• Log P: -0.33975732
• Molar Refractivity: 104.9289 cm^3
• Polarizability: 41.24931 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: GZ0612000

DETAILS

MP Biomedicals - 02156223

Off-white powder
POSSIBLE CARCINOGEN!