Basic information
- CAS
37558-17-1- Standard SMILES
CCCCCC(=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)CCCCC- InChIKey
XGPRSRGBAHBMAF-NQWCLMGHSA-N- Molecular formula
- C32H48O8
- Average molar mass
- 560.7 g/mol
- Monoisotopic mass
- 560.33491849
Names & identifiers
- Preferred name
- Phorbol-12,13-dihexanoate
- IUPAC
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-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] hexanoate
- English name
- Phorbol-12,13-dihexanoate
- Molecular formula
- C32H48O8
- Molecular weight
- 560.72
Names & synonyms
Phorbol-12,13-dihexanoate37558-17-1[(1S,2S,6R,10S,11R,13S,14R,15R)-13-hexanoyloxy-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] hexanoate(1ar,1bs,4ar,7as,7bs,8r,9r,9as)-4a,7b-dihydroxy-3-(hydroxymethyl)-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 dihexanoate5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a-alpha-1b-beta,4,4a,7a-alpha,7b,8,9,9a-decahydro-4a-alpha,7b-alpha,9-beta,9a-alpha-tetrahydroxy-3-hydroxymethyl-1,1,6,8-alpha-tetramethyl-, 9,9a-dihexanoateCHEMBL3586008SCHEMBL31109155DTXSID10958629[hexanoyloxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] hexanoate4a,7b-Dihydroxy-3-(hydroxymethyl)-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 dihexanoatePhorbol 12,13-Dihexanoate >99%l-1,1,6,8-alpha-tetramethyl-,9,9a-dihexanoate
Show more names
5h-cyclopropa(3,4)benz(1,2-e)azulen-5-one,1,1a-alpha-1b-beta,4,4a,7a-alpha,7b,
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 13
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,090
Physicochemical properties
- Boiling point
- 546.15 °C · 546.15°C (rough estimate)
- Density
- 1.1006 · 1.1006 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- HS Code
- 2916200090 · 2916200090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916200090
Chemistry & industry
Suppliers3 total
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…