Basic information
- CAS
59086-92-9- Standard SMILES
C/C=C(/C)C(=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(=O)CCCCCCCCC- InChIKey
QWYNFKKVBDGBLL-MCQGUPFJSA-N- Molecular formula
- C35H52O8
- Average molar mass
- 600.8 g/mol
- Monoisotopic mass
- 600.36621861
Names & identifiers
- Preferred name
- Phorbol 12-tigliate 13-decanoate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Names & synonyms
Phorbol 12-tigliate 13-decanoateRefChem:861884633-442-3NSC262642SCHEMBL30358461[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Database identifiers
- CAS
59086-92-9- PubChem CID
- 5458501
- EC Number
- 633-442-3
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 14
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,210
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]
P203, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, 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 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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