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

• ChemBase ID: 133578
• Molecular Formular: C26H34O9
• Molecular Mass: 490.54276
• Monoisotopic Mass: 490.22028267
• 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)COC(=O)C)O)C)O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C
• InChI: InChI=1S/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3/t13-,18+,19-,20-,22-,24-,25-,26-/m1/s1
• InChIKey: LASMKIAVFGUYEG-SEYWVDNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S,6R,10S,11R,13S,14R,15R)-13,14-bis(acetyloxy)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-8-yl]methyl acetate
• IUPAC Traditional name: [(1S,2S,6R,10S,11R,13S,14R,15R)-13,14-bis(acetyloxy)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^2,^6.0^1^1,^1^3]pentadeca-3,8-dien-8-yl]methyl acetate
• Synonyms: Phorbol 12,13,20-triacetate

Database IDs

• CAS Number: 19891-05-5
• MDL Number: MFCD00056371
• PubChem SID: 162227855; 24899062
• PubChem CID: 499954

CALCULATED PROPERTIES

• Acid pKa: 12.571466
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.54249346
• LogD (pH = 7.4): 0.54249054
• Log P: 0.54249346
• Molar Refractivity: 123.2319 cm^3
• Polarizability: 48.954258 Å^3
• Polar Surface Area: 136.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white

Safety Information

• RTECS: GZ0591950
• 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
• Storage Temperature: -20°C