sales@angenesci.com
Login | Register
logo
Structures Search
Home Aminos Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-

Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-

CAS No.:
71610-00-9
Catalog Number:
AG0038H4
Molecular Formula:
C37H43NO10
Molecular Weight:
661.7380
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
98%(HPLC)
In Stock USA
United States
$123
- +
5mg
98%(HPLC)
In Stock USA
United States
$255
- +
10mg
98%(HPLC)
In Stock USA
United States
$394
- +
Product Description
Catalog Number:
AG0038H4
Chemical Name:
Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
CAS Number:
71610-00-9
Molecular Formula:
C37H43NO10
Molecular Weight:
661.7380
MDL Number:
MFCD01075131
IUPAC Name:
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
InChI:
InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChI Key:
DBXFAPJCZABTDR-WBYYIXQISA-N
SMILES:
C/C=C(/C(=O)N[C@@H](c1ccccc1)[CH]C(=O)O[C@H]1C[C]2[CH]C3[C](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)\C
UNII:
N799XED1KL
Properties
Complexity:
1790  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
11  
Defined Bond Stereocenter Count:
1  
Exact Mass:
831.347g/mol
Formal Charge:
0
Heavy Atom Count:
60  
Hydrogen Bond Acceptor Count:
14  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
831.912g/mol
Monoisotopic Mass:
831.347g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
221A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2  
Literature
Title Journal
Fatal poisoning with Taxus baccata: quantification of paclitaxel (taxol A), 10-deacetyltaxol, baccatin III, 10-deacetylbaccatin III, cephalomannine (taxol B), and 3,5-dimethoxyphenol in body fluids by liquid chromatography-tandem mass spectrometry. Journal of analytical toxicology 20120101
C-7 configuration as one of determinants in taxanes metabolism by human cytochrome P450 enzymes. Xenobiotica; the fate of foreign compounds in biological systems 20091201
On the origins of the universal dynamics of endogenous granules in mammalian cells. Molecular & cellular biomechanics : MCB 20091201
Histone deacetylase and microtubules as targets for the synthesis of releasable conjugate compounds. Bioorganic & medicinal chemistry letters 20091115
Preparative separation and enrichment of four taxoids from Taxus chinensis needles extracts by macroporous resin column chromatography. Journal of separation science 20090501
Synthesis and biological activities of high affinity taxane-based fluorescent probes. Bioorganic & medicinal chemistry letters 20090201
Overcoming tumor drug resistance with C2-modified 10-deacetyl-7-propionyl cephalomannines: a QSAR study. Molecular pharmaceutics 20090101
Lx2-32c, a novel taxane and its antitumor activities in vitro and in vivo. Cancer letters 20080908
[Quantitative changes of anti-cancer active components in Taxus chinensis var. mairei branches and leaves]. Ying yong sheng tai xue bao = The journal of applied ecology 20080401
Taxane's substituents at C3' affect its regioselective metabolism: different in vitro metabolism of cephalomannine and paclitaxel. Drug metabolism and disposition: the biological fate of chemicals 20080201
Microbial transformation of cephalomannine by Luteibacter sp. Journal of natural products 20071201
Rapid separation of four main taxoids in Taxus species by a combined LLP-SPE-HPLC (PAD) procedure. Journal of separation science 20060601
A novel bioassay for screening and quantification of taxanes. Chemical communications (Cambridge, England) 20030521
New taxane analogues from the needles of Taxus canadensis. Journal of natural products 20010401
Properties