Basic information
- CAS
109581-93-3- Standard SMILES
C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O- InChIKey
NWJQLQGQZSIBAF-AKQGVWDBSA-N- Molecular formula
- C44H71NO13
- Average molar mass
- 822 g/mol
- Monoisotopic mass
- 821.49254132
Names & identifiers
- Preferred name
- CID 656830
- IUPAC
- (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate
- English name
- Tacrolimus Monohydrate
- Molecular formula
- C44H71NO13
- Molecular weight
- 822.04
Names & synonyms
109581-93-3PD121440(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrateTacrolimus monohydrateFK-506135175CS-1308Tacarolimus[3R[E(1S,3S,4S)tacrolimushydrateFK-506 MONOHYDRATETacrolimus (150 mg)
Show more names
FR900506 monohydrate
Database identifiers
- CAS
109581-93-3- PubChem CID
- 656830
- EC Number
- 634-559-2
Properties
Computed structural properties
- Topological polar surface area
- 179 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,480
Physicochemical properties
- Melting point
- 127 · 127-129°
- alpha
- 23 · D23 -84.4° (c = 1.02 in chloroform)
- storage temp.
- -20 °C · -20°C
- solubility
- 20 mg/mL · DMSO: soluble20mg/mL
- form
- powder
- color
- White to Almost white
- Merck
- 14 · 14,9025
- InChIKey
- NWJQLQGQZSIBAF-MLAUYUEBSA-N
- FDA UNII
- 0 HAQ4WNM · WM0HAQ4WNM
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310+P330
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T
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
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 9 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- KD4201200
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2934990002
- Toxicity
- LD50 i.p. in mice: >200 mg/kg (Kino); LD50 in male, female rats (mg/kg): 57.0, 23.6 i.v.; 134, 194 orally (Ohara)
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301
Chemistry & industry
Applications
Usesimmune suppressant, antifungal
UsesFK-506 monohydrate (Tacrolimus Monohydrate) has been used: as an immunosuppressive agent in coculture medium to study the effect of immunologic reaction as a calcineurin inhibitor, in anhydrous Me2SO solution to treat retinal pigment epithelial cells to measure possible cytotoxicity
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shanghai Biolang Biotechnology Co., Ltd.+86-15970428662 +86-13397199602 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
苏州法姆医药科技有限公司0510-88771160 18051901298 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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