Desmethyl Tacrolimus CAS#: 132172-14-6; ChemWhat Code: 1401803

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameDesmethyl Tacrolimus
IUPAC Name(18E)-1,14,24-trihydroxy-12-[(E)-1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Molecular StructureStructure-of-Desmethyl-Tacrolimus-CAS-132172-14-6
CAS Registry Number 132172-14-6
EINECS Number207-322-2
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms(E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-17-Allyl-1,14,24-trihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[23.2.1.04,9]octacos-18-ene-2,3,10,16-tetraone
Molecular FormulaC43H67NO12
Molecular Weight789.99
InChIInChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(54-8)38(48)37-21-27(5)43(52,56-37)40(49)41(50)44-16-11-10-13-31(44)42(51)55-39(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+
InChI KeyOKRZOXIQNKYTBL-AMASXYNMSA-N
Canonical SMILESCC1CC(C(C2CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(/C=C(/C1)\C)CC=C)O)C)/C(=C/C4CCC(C(C4)OC)O)/C)O)C)O)OC
Patent Information
No data available

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C
Chemical shifts13CCDCl326.9
Chemical shifts1HCDCl326.9
Desmethyl Tacrolimus CAS#: 132172-14-6 NMR
Desmethyl Tacrolimus CAS#: 132172-14-6

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Desmethyl Tacrolimus CAS 132172-14-6
Route of Synthesis (ROS) of Desmethyl Tacrolimus CAS 132172-14-6
ConditionsYield
metabolism by human-liver microsomes, phosphate buffer (pH = 7.4); Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;
With cythocrome P450 3A4 metabolism by human-liver microsomes, phosphate buffer (pH = 7.4); Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;

Safety and Hazards

GHS Hazard StatementsNot Classified
For more detailed information, please visit ECHA C&L website
Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageStore at -20℃, sealed and away from light, use immediately after configuration.
Shelf Life2 years
Market PriceUSD 2200/mg
Druglikeness
Lipinski rules component
Molecular Weight790.004
logP2.79
HBA13
HBD4
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)189.36
Rotatable Bond (RotB)6
Matching Veber Rules1
Use Pattern
Desmethyl Tacrolimus CAS#: 132172-14-6

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