Ortataxel

Base Information

Chemical Name:Ortataxel
CAS No.:186348-23-2
Molecular Formula:C44H57 N O17
Molecular Weight:871.933
Hs Code.:
European Community (EC) Number:630-514-6
UNII:8H61Y4E29N
DSSTox Substance ID:DTXSID10870170
Nikkaji Number:J1.675.573G
Wikipedia:Ortataxel
NCI Thesaurus Code:C1867
Metabolomics Workbench ID:152786
ChEMBL ID:CHEMBL382300
Mol file:186348-23-2.mol

Synonyms:13-(N-tert-butoxycarbonyl-beta-isobutyisoserinyl)-14-hydroxy-baccatin-1,14-carbonate;13-(N-tert-butoxycarbonyl-beta-isobutyisoserinyl)-14-hydroxybaccatin-1,14-carbonate;BAY 59-8862;BAY-59-8862;BAY59-8862;IDN 5109;IDN-5109;IND5109;ortataxel;SB-T-101131

Suppliers and Price of Ortataxel

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

ApexBio Technology
BAY-598
50mg
$ 1890.00

American Custom Chemicals Corporation
ORTATAXEL 95.00%
5MG
$ 503.49

Total 6 raw suppliers

Chemical Property of Ortataxel

Chemical Property:

PSA：245.82000
LogP:4.04770
Solubility.:Soluble in DMSO
XLogP3:3.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:17
Rotatable Bond Count:16
Exact Mass:871.36264935
Heavy Atom Count:62
Complexity:1880

Purity/Quality:

97% ^*data from raw suppliers

BAY-598 ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=C2C(C(=O)C3(C(CC4C(C3C(C5(C2(C)C)C(C1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
Isomeric SMILES:CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
Recent ClinicalTrials:BAY 59-8862 in Treating Patients With Non-Small Cell Lung Cancer
Recent EU Clinical Trials:Multicenter, randomized, non-comparative, open-label phase II trial on the efficacy of Ortataxel and Fotemustine in recurrent glioblastoma

Technology Process of Ortataxel

There total 18 articles about Ortataxel which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

: 186348-05-0
(3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-bis(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahydro-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-oxeto(2,3:5',6')benzo(1',2':4,5)cyclodeca(1,2-d)-1,3-dioxol-4-yl ester

: 186348-23-2
Bay-59-8862

Guidance literature:: With hydrogen; palladium on activated charcoal; In ethyl acetate; at 40 ℃; for 36h; under 760 Torr;
DOI:10.1021/jm960563e

Reference yield:

: C₅₂H₆₃NO₁₈

: 186348-23-2
Bay-59-8862

Guidance literature:: With acetyl chloride; In tetrahydrofuran; methanol; at 0 ℃; for 2h; Inert atmosphere;
DOI:10.1016/j.bmc.2013.11.037

Reference yield:

: 24424-99-5
di-tert-butyl dicarbonate

: 186348-23-2
Bay-59-8862

Guidance literature:: Multi-step reaction with 4 steps

1: N,N-dimethylaminopyridine, Et₃N / CH₂Cl₂ / 2 h / Ambient temperature

2: 1.) LiHMDS / 1.) THF, -45 deg C, 2 min, 2.) THF, -45 deg C, 10 min

3: 73 percent / HF/pyridine / acetonitrile / 1.) 0 deg C, 1 h, 2.) RT, overnight

4: 100 percent / H₂ / 10percent Pd/C / ethyl acetate / 36 h / 40 °C / 760 Torr

With pyridine; dmap; hydrogen fluoride; hydrogen; triethylamine; lithium hexamethyldisilazane; palladium on activated charcoal; In dichloromethane; ethyl acetate; acetonitrile;
DOI:10.1021/jm960563e