12-Deoxyphorbol-13-(4-acetoxyphenylacetate)-20-acetate
Basic information
- CAS
69883-99-4- Standard SMILES
CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccc(OC(C)=O)cc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1- InChIKey
WSORMWYCFRNUIA-UHFFFAOYSA-N- Molecular formula
- C32H38O9
- Average molar mass
- 566.6 g/mol
- Monoisotopic mass
- 566.25158279
Names & identifiers
- Preferred name
- 12-Deoxyphorbol-13-(4-acetoxyphenylacetate)-20-acetate
- IUPAC
- [8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(4-acetyloxyphenyl)acetate
- English name
- Benzeneacetic acid (1aR)-4-(acetyloxy)-3-[(acetyloxy)methyl]-1,1aα,1bβ,4,4a,5,7aα,7b,8,9-decahydro-4aβ,7bα-dihydroxy-1,1,6,8α-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9aα-yl ester
- Molecular formula
- C32H38O9
- Molecular weight
- 566.65
Names & synonyms
69883-99-4BRN 293180212-Deoxyphorbol-13-(4-acetoxyphenylacetate)-20-acetateDTXSID909901635H-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-beta,7b-alpha,9a-alpha-trihydroxy-3-(hydroxymethyl)-1,1,6,8-alpha-tetramethyl-, 3-acetate 9a-(4-acetoxyphenylacetate)3-[(Acetyloxy)methyl]-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]azulen-9a-yl [4-(acetyloxy)phenyl]acetateBenzeneacetic acid (1aR)-4-(acetyloxy)-3-[(acetyloxy)methyl]-1,1aα,1bβ,4,4a,5,7aα,7b,8,9-decahydro-4aβ,7bα-dihydroxy-1,1,6,8α-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9aα-yl esterBenzeneacetic acid, 4-(acetyloxy)-, 3-[(acetyloxy)methyl]-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]azulen-9a-yl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9aα)]- (9CI)
Database identifiers
- CAS
69883-99-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,210
Physicochemical properties
- Boiling point
- 591.37 °C · 591.37°C (rough estimate)
- Density
- 1.1214 · 1.1214 (rough estimate)
- refractive index
- 1.7 · 1.7000 (estimate)
- pka
- 11.31 · 11.31±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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