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

• ChemBase ID: 103459
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(C)C12O
• Canonical SMILES: CCCC(=O)OC1C(C)C2(O)C(C3C1(O)C3(C)C)C=C(CC1(C2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C24H34O7/c1-6-7-17(26)31-20-13(3)23(29)15(18-21(4,5)24(18,20)30)9-14(11-25)10-22(28)16(23)8-12(2)19(22)27/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3
• InChIKey: YCGGVSHHOSGXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105825
• PubChem CID: 14446507

CALCULATED PROPERTIES

• Acid pKa: 12.506612
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.80534714
• LogD (pH = 7.4): 0.8053438
• Log P: 0.8053472
• Molar Refractivity: 114.1568 cm^3
• Polarizability: 44.91252 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151852

POSSIBLE CARCINOGEN!