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

• ChemBase ID: 132869
• Molecular Formular: C22H30O7
• Molecular Mass: 406.4694
• Monoisotopic Mass: 406.1991533
• SMILES: C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]2[C@]1([C@@H]1C=C(C(=O)[C@]1(CC(=C2)CO)O)C)O)O)OC(=O)C
• Canonical SMILES: OCC1=C[C@H]2[C@@H]3C([C@]3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16?,18-,20-,21-,22-/m1/s1
• InChIKey: NVKVYBPQQUTLSY-SDHTZHOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl acetate
• IUPAC Traditional name: (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-14-yl acetate
• Synonyms: Phorbol 12-acetate

Database IDs

• CAS Number: 70470-59-6
• MDL Number: MFCD00056372
• PubChem SID: 162227146; 24899033
• PubChem CID: 499952

CALCULATED PROPERTIES

• 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
• Acid pKa: 12.506614
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.33975738
• LogD (pH = 7.4): -0.33976072
• Log P: -0.33975732

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 26/27/28-36/37/38
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330-H335
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3