Basic information
- CAS
91794-14-8- Standard SMILES
CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14- InChIKey
BDDLZZSRQWCCDP-UHFFFAOYSA-N- Molecular formula
- C33H47NO9
- Average molar mass
- 601.7 g/mol
- Monoisotopic mass
- 601.32508208
Names & identifiers
- Preferred name
- [11-Ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
- IUPAC
- [11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
- English name
- Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1α,6α,14α,16β)-
- Molecular formula
- C33H47NO9
- Molecular weight
- 601.74
Names & synonyms
Forestine91794-14-8[11-ethyl-5,8-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoateBikhaconine 14-p-methoxybenzoateDeacetyl crassicauline ADTXSID70919519RDA79414MSK18527520-Ethyl-8,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoateAconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1alpha,6alpha,14alpha,16beta)-Aconitane-8,13,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1α,6α,14α,16β)-
Database identifiers
- CAS
91794-14-8- PubChem CID
- 185129
- DTXSID
DTXSID70919519
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- Boiling point
- 687.8 · 687.8±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- form
- Solid
- pka
- 12.51 · 12.51±0.70(Predicted)
- color
- Off-white to light yellow
Chemistry & industry
Applications
UsesForestine is known diterprenoid alkaloid isolated from Aconitum crassicaule and it is used in the study of plant biochemistry and biology.
Suppliers14 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
湖北丹鼎医药科技有限公司18917019315（微信同号） 17701422019 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…