20-Deoxy-20-oxophorbol 12,13-dibutyrate
Basic information
- CAS
100930-03-8- Standard SMILES
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC- InChIKey
BSSVCYJMQUYSRI-YVQNUNKESA-N- Molecular formula
- C28H38O8
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.25666817
Names & identifiers
- Preferred name
- 20-Deoxy-20-oxophorbol 12,13-dibutyrate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate
- English name
- 20-OXO-20-DEOXYPHORBOL 12,13-DIBUTYRATE
- Molecular formula
- C28H38O8
- Molecular weight
- 502.6
Names & synonyms
20-Deoxy-20-oxophorbol 12,13-dibutyrateRefChem:483882634-492-9100930-03-820-OXO-20-DEOXYPHORBOL 12,13-DIBUTYRATE[(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoateCHEMBL3586015DTXSID70585253(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-Formyl-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoatePDBuALPHORBOL, 20-OXO-20-DEOXY 12,13-*DIBUTYRA TEPHORBOL, 20-OXO-20-DEOXY 12,13-DIBUTYRATE, 4BETA
Show more names
Butanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-3-formyl-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulene-9,9a-diyl ester (9CI)
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,060
Physicochemical properties
- Boiling point
- 618.7 · 618.7±55.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 10.96 · 10.96±0.70(Predicted)
- color
- White to Off-White
- Stability
- Hygroscopic
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300-H310-H315-H319-H330-H335
- Precautionary statements
- 260 · P260-P264-P280-P284-P302+P350-P305+P351+P338
- Hazard Codes
- T+
- Risk Statements
- 26 · 26/27/28-36/37/38
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 2928 · 2928
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
- wgk
- 3
- ridadr
- 2928
- 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)
- packing_group
- II
- Hazard statements
- H300-H310-H315-H319-H330-H335
- Precautionary statements
- P260-P264-P280-P284-P302+P350-P305+P351+P338
Chemistry & industry
Applications
Uses20-Oxo-20-deoxyphorbol 12,13-dibutyrate is a compound that has been used to prepare [3H]-PDBu.
Uses20-OXO-20-DEOXYPHORBOL 12,13-DIBUTYRATE can be used for receptor binding studies
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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