(1S,2S,6R,10S,11R,13S,14R,15R)-14-(butanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-13-yl butanoate

• ChemBase ID: 128943
• Molecular Formular: C28H40O8
• Molecular Mass: 504.6124
• Monoisotopic Mass: 504.27231824
• SMILES: CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]2[C@@]1(C2(C)C)OC(=O)CCC)O)C
• Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22?,24-,26-,27-,28-/m1/s1
• InChIKey: BQJRUJTZSGYBEZ-AHNFSZCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,10S,11R,13S,14R,15R)-14-(butanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-13-yl butanoate
• IUPAC Traditional name: phorbol 12,13 dibutyrate
• Synonyms: Phorbol dibutyrate; Phorbol 12,13-dibutanoate; Phorbol 12,13-dibutyrate; PDBu; Phorbol 12,13-dibutyrate

Database IDs

• CAS Number: 37558-16-0
• MDL Number: MFCD00036783
• Beilstein Number: 6551234
• PubChem SID: 162223245
• PubChem CID: 37783
• Wikipedia Title: Phorbol_12,13-dibutyrate

CALCULATED PROPERTIES

• Acid pKa: 12.570371
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.391577
• LogD (pH = 7.4): 2.3915741
• Log P: 2.391577
• Molar Refractivity: 132.5362 cm^3
• Polarizability: 52.427135 Å^3
• Polar Surface Area: 130.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble10 mg/mL, clear

Safety Information

• RTECS: EK7767000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C28H40O8