Phorbol 12,13-diacetate
Basic information
- CAS
24928-15-2- 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@]12OC(C)=O- InChIKey
OMHXSAMFEJVCPT-XQOWHXTBSA-N- Molecular formula
- C24H32O8
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.20971797
Overview
Phorbol 12,13-diacetate has been reported in Croton tiglium with data available.
Names & identifiers
- Preferred name
- Phorbol 12,13-diacetate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-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 12,13-DIACETATE
- Molecular formula
- C24H32O8
- Molecular weight
- 448.51
Names & synonyms
Phorbol 12,13-diacetate24928-15-2Phorbol-12,13-diacetate[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetatephorbol-10,11-diacetate((1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,8-dienyl) acetateRefChem:173470636-718-1CHEMBL1164375H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one,9,9a-bis(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-Phorbol 10,11-diacetatePhorbol 11,12-diacetate
Show more names
PHORBOL-DIACETATEphorbol11,12-diacetatephorbol10,11-diacetatePhorbol 12,13-Diacetate >99%PHORBOL 12,13-DIACETATE, 4BETAl)-1,1,6,8-alpha-tetramethyl-,9,9a-diacetate,(+)8,9,9a-decahydro-4a-beta,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-(hydroxymethy
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 963
Physicochemical properties
- Boiling point
- 477.23 °C · 477.23°C (rough estimate)
- Density
- 1.1793 · 1.1793 (rough estimate)
- refractive index
- 1.448 · 1.4480 (estimate)
- storage temp.
- 20 °C · −20°C
- solubility
- 2 O: · H2O: soluble
- form
- powder
- color
- white
- Water Solubility
- 2 O: · H2O: soluble
- BRN
- 2317312 · 2317312
- InChIKey
- OMHXSAMFEJVCPT-XQOWHXTBSA-N
- SMILES
- C[C@@H]1[C@@H](OC(C)=O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300+H310+H330-H315-H319-H335
- Precautionary statements
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
- F
- 8-10
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- GZ0651000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2915290000
- 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_class
- 6.1(a)
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
Chemistry & industry
Applications
UsesPhorbol 12,13-diacetate may be used to stimulate protein kinase C (PKC) for phosphorylation of retinal proteins.
General DescriptionPhorbol ester with enhanced hydrophilicity.
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Related reactions
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Compound notes
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