2,3-Dihydro-3-beta-methoxy withaferin A CAS#: 21902-96-5

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

Identification

Product Name2,3-Dihydro-3-beta-methoxy withaferin A
IUPAC Name(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Molecular StructureStructure of 2,3-Dihydro-3-beta-methoxy withaferin A CAS 21902-96-5
CAS Registry Number 21902-96-5
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
Synonyms(4β,5β,6β,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-en-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-3-méthoxy-5,6:22,26-diépoxyergost-24-ène-1,26-dione [French] [ACD/IUPAC Name]
Ergost-24-ene-1,26-dione, 5,6:22,26-diepoxy-4,27-dihydroxy-3-methoxy-, (4β,5β,6β,22R)- [ACD/Index Name]
2,3-Dihydro-3-methoxywithaferin A
21902-96-5 [RN]
Molecular FormulaC29H42O7
Molecular Weight502.64
InChIInChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22?,24+,25-,27+,28-,29-/m0/s1
InChI KeyMKTMIPAPOLDOQT-JNGZIRSDSA-N
Canonical SMILESCC1=C(CO)C(=O)O[[email protected]](C1)[[email protected]@H](C)[[email protected]]2CC[[email protected]]3[[email protected]@H]4C[[email protected]@H]5[[email protected]@]6([[email protected]](C(CC(=O)[[email protected]]6(C)[[email protected]]4CC[[email protected]]23C)OC)O)O5 CC1=C(C(=O)O[[email protected]](C1)[[email protected]@H](C)[[email protected]]2CC[[email protected]@H]3[[email protected]@]2(CC[[email protected]]4[[email protected]]3C[[email protected]@H]5[[email protected]]6([[email protected]@]4(C(=O)CC([[email protected]@H]6O)OC)C)O5)C)CO
Patent Information
No data available

Physical Data

AppearanceWhite to off white powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)
Spectrum1H
Spectrum13C
2,3-Dihydro-3-beta-methoxy withaferin A CAS#: 21902-96-5 HNMR1H NMR of 2,3-Dihydro-3 beta-methoxy withaferin A CAS 21902-96-5
2,3-Dihydro-3-beta-methoxy withaferin A CAS#: 21902-96-5 CNMR13C NMR of 2,3-Dihydro-3beta-methoxy withaferin A CAS 21902-96-5

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2,3-Dihydro-3-beta-methoxy withaferin A CAS 21902-96-5
Route of Synthesis (ROS) of 2,3-Dihydro-3-beta-methoxy withaferin A CAS 21902-96-5
ConditionsYield
Multi-step reaction with 2 steps
1: 5.6 mg / Acnistus breviflorus / H2O / 72 h
2: NaOAc / methanol / 9 h / Heating

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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight502.648
logP3.324
HBA7
HBD2
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)105.59
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
2,3-Dihydro-3-beta-methoxy withaferin A CAS 21902-96-5 used as pharmaceutical intermediates.

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