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N-debenzoyl-(3'-RS)-2'-deoxytaxol

Properties

Image

Occurences in reactions

MNX_ID

MNXM3066

	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	0

formula

C₄₀H₄₈NO₁₂

charge

mass

734.3171

reference

metacycM:CPD-12845

InChIKey

YNAFMBLTFSPCAE-RVJKEIMSSA-O

InChI

InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1

SMILES

CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)C[C@@H]([NH3+])c3ccccc3)C(C)=C1C2(C)C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-12845 metacycM:CPD-12845 seed.compound:cpd23608 seedM:cpd23608	N-debenzoyl-(3'-RS)-2'-deoxytaxol
seed.compound:cpd16338 seedM:cpd16338 kegg.compound:C16523 keggC:C16523	3'-N-Debenzoyl-2'-deoxytaxol 13-O-beta-Phenylalanoylbaccatin III beta-Phenylalanoyl baccatin III
CHEBI:79186 chebi:79186	3'-N-debenzoyl-2'-deoxytaxol (1R)-3-{[(2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenylpropan-1-aminium 3'-N-debenzoyl-2'-deoxytaxol(1+)
CHEBI:74030 chebi:74030	3'-N-debenzoyl-2'-deoxytaxol (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(3R)-3-amino-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate 13-O-beta-Phenylalanoylbaccatin III beta-Phenylalanoyl baccatin III
keggC:M_C16523 seedM:M_cpd16338 seedM:M_cpd23608	secondary/obsolete/fantasy identifier