Basic information
- CAS
57716-89-9- Standard SMILES
CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(OC)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O- InChIKey
VCWNAJUHTLWQQT-XCHBPHIQSA-N- Molecular formula
- C37H58O8
- Average molar mass
- 630.8 g/mol
- Monoisotopic mass
- 630.4131688
Overview
4-o-methyl-12-o-tetradecanoylphorbol-13-acetate appears as white crystals. (NTP, 1992)
Names & identifiers
- Preferred name
- Tetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-6-methoxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
- English name
- PHORBOL 12-MYRISTATE 13-ACETATE 4-O-METHYL ETHER, 4BETA
- Molecular formula
- C37H58O8
- Molecular weight
- 630.85
Names & synonyms
4-O-Methyl-tpa57716-89-94-O-Methyl-12-O-tetradecanoylphorbol 13-acetate4-methyl-TPA4-O-Methylphorbol 12-myristate 13-acetateTetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterTetradecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl esterPMA-4-O-methyl etherRefChem:100220(1aR-(1a alpha,1b beta,4a beta,7a alpha,7b alpha, 8 alpha,9 beta,9a alpha))-tetradecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl esterMe-Tpa4-O-Methyl-12-O-tetradecanoylphorbol-13-acetate
Show more names
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 18
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,170
Experimental & physicochemical properties
Physical Description4-o-methyl-12-o-tetradecanoylphorbol-13-acetate appears as white crystals. (NTP, 1992)
Physicochemical properties
- Boiling point
- 587.19 °C · 587.19°C (rough estimate)
- Density
- 1.0428 · 1.0428 (rough estimate)
- refractive index
- 1.529 · 1.5290 (estimate)
- storage temp.
- 20 °C · −20°C
- form
- viscous liquid
- color
- light yellow
- BRN
- 6554604 · 6554604
- InChIKey
- VCWNAJUHTLWQQT-XCHBPHIQSA-N
- SMILES
- CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@@]3(OC)C2C=C(C)C3=O)C4C(C)(C)[C@]14OC(C)=O
- EPA Substance Registry System
- 4 · 4-O-Methyl-12-O-tetradecanoylphorbol 13-acetate (57716-89-9)
- UNSPSC Code
- 12352211 · 12352211
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
DOT LabelPoison
Fire HazardsThe flash point of this chemical has not been determined, but it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This material, upon contact with skin, may cause irritant contact de.
Reactive GroupAlcohols and Polyols
Reactivity Profile
4-O-METHYL-12-O-TETRADECANOYLPHORBOL-13-ACETATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.
Air and Water ReactionsThis chemical may be sensitive to prolonged exposure to air, light and ambient temperatures. This compound will hydrolyze under alkaline or acidic conditions. (NTP, 1992)
Hazard Classes and Categories
Chemistry & industry
Applications
General DescriptionWhite crystals.
Suppliers2 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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