Phorbol 12-acetate
Basic information
- CAS
70470-59-6- Standard SMILES
CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12O- InChIKey
NVKVYBPQQUTLSY-RPCQODIISA-N- Molecular formula
- C22H30O7
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.19915329
Names & identifiers
- Preferred name
- Phorbol 12-acetate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
- English name
- Phorbol 12-monoacetate, 4beta
- Molecular formula
- C22H30O7
- Molecular weight
- 406.47
Names & synonyms
Phorbol 12-acetate70470-59-6[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetatePhorbol 12-monoacetate,4betaphorbol-12-acetatePhorbol (12)-monoacetateCHEMBL35860035H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9-(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-PHORBOL 12-MONOACETATEPhorbol12-monoacetate,4βPhorbol 12-monoacetate, 4beta(1aR)-9β-Acetyloxy-1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9aα-trihydroxy-3-hydroxymethyl-1,1,6,8α-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one
Show more names
(1aR)-1,1,6,8α-Tetramethyl-3-(hydroxymethyl)-4aβ,7bα,9aα-trihydroxy-9β-acetoxy-1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulene-5-one5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9-(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9a-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aS,2R,3R,3aS,3bS,6aR,9aS,9bR)-
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 857
Physicochemical properties
- Boiling point
- 576.333 · 576.333±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.378 · 1.378±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 11.299 · 11.299±0.70(predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H315-H330-H300-H310-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
- Hazard Codes
- T+
- Risk Statements
- 26 · 26/27/28-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 2811 · UN 2811 6.1/PG 3
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, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, 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
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 26/27/28-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T+
- safety_code
- 26-27-36/37/39-45
- Hazard statements
- H335-H315-H330-H300-H310-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P262-P264-P270-P280-P302+P350-P310-P322-P361-P363-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501-P260-P271-P284-P304+P340-P310-P320-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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