(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 decanoate

• ChemBase ID: 155376
• Molecular Formular: C30H46O7
• Molecular Mass: 518.68204
• Monoisotopic Mass: 518.32435381
• SMILES: CCCCCCCCCC(=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)O)O)C
• Canonical SMILES: CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(O)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
• InChI: InChI=1S/C30H46O7/c1-6-7-8-9-10-11-12-13-23(32)37-26-19(3)29(35)21(24-27(4,5)30(24,26)36)15-20(17-31)16-28(34)22(29)14-18(2)25(28)33/h14-15,19,21-22,24,26,31,34-36H,6-13,16-17H2,1-5H3/t19-,21+,22-,24-,26-,28-,29-,30-/m1/s1
• InChIKey: LXYSVTVLQYLWKR-LKSXOGJWSA-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 decanoate
• 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 decanoate
• Synonyms: Phorbol 12-decanoate

Database IDs

• CAS Number: 76423-68-2
• MDL Number: MFCD00056373
• PubChem SID: 162249514
• PubChem CID: 22845795

CALCULATED PROPERTIES

• Acid pKa: 12.506612
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.472759
• LogD (pH = 7.4): 3.4727557
• Log P: 3.4727592
• Molar Refractivity: 141.7628 cm^3
• Polarizability: 55.92318 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• 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 2
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C30H46O7

DETAILS

Sigma Aldrich - P4901

Packaging
Sealed ampule.