Basic information
- CAS
509-17-1- Standard SMILES
CCN1C[C@]2(COC(=O)c3ccccc3NC(C)=O)CC[C@@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC- InChIKey
NUXFDCYXMLVOFU-KJWLPSOCSA-N- Molecular formula
- C34H48N2O9
- Average molar mass
- 628.8 g/mol
- Monoisotopic mass
- 628.33598111
Names & identifiers
- Preferred name
- [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
- IUPAC
- [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16R,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
- English name
- ajacine
- Molecular formula
- C34H48N2O9
- Molecular weight
- 628.75
Names & synonyms
ajacine4-[[[2-(Acetylamino)benzoyl]oxy]methyl]-20-ethyl-1α,6β,14α,16β-tetramethoxyaconitane-7,8-diolAconitane-7,8-diol, 4-[[[2-(acetylamino)benzoyl]oxy]methyl]-20-ethyl-1,6,14,16-tetramethoxy-, (1α,6β,14α,16β)-
Database identifiers
- CAS
509-17-1- PubChem CID
- 3083604
- DTXSID
DTXSID80928950
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Melting point
- 154 ° · 154°
- alpha
- 22 · D22 +49.5° (c = 2 in abs alcohol); D16 +53° (c = 0.66 in chloroform)
- Boiling point
- 753.153 · 753.153±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.335 · 1.335±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.18 · 12.180±0.70(predicted)
- FDA UNII
- 3 SE3H2BB · GP3SE3H2BB
Chemistry & industry
Suppliers10 total
云南西力生物技术股份有限公司0871-65217109 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
成都格纯生物医药有限公司028-88203606 18881370802 · [email protected]
上海博湖生物科技有限公司021-57763112 13585886131 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
四川百奥克睿生物科技有限公司28-86-28-8543-3893 13260669172 · [email protected]
北京谱析科技有限公司400-808-7372 13161114455 · [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
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