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3'-N-debenzoyltaxol

Properties

Image

Occurences in reactions

MNX_ID

MNXM3067

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

formula

C₄₀H₄₈NO₁₃

charge

mass

750.31202

reference

chebi:63863

InChIKey

DLACRDONFBNRSP-KWIOUIIFSA-O

InChI

InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/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@H](O)[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
CHEBI:63863 chebi:63863	3'-N-debenzoyltaxol 3'-N-debenzoyltaxol(1+)
kegg.compound:C16524 keggC:C16524	3'-N-Debenzoyltaxol 13-O-3-Phenylisoserinoyl baccatin III
seed.compound:cpd16339 seedM:cpd16339	3'-N-Debenzoyltaxol 13-O-3-Phenylisoserinoyl baccatin III 13-O-3-phenylisoserinoyl baccatin III 3'-N-debenzoyl-taxol 3'-N-debenzoyltaxol N-debenzoyl-(3'-RS)-taxol
CHEBI:63862 chebi:63862	3'-N-debenzoyltaxol (2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate 13-O-3-Phenylisoserinoyl baccatin III 13-O-3-phenylisoserinoyl baccatin III 3'-N-debenzoylpaclitaxel 3'-debenzoylpaclitaxel N-debenzoylpaclitaxel N-debenzoyltaxol
metacyc.compound:CPD-9203 metacycM:CPD-9203	N-debenzoyl-(3'-RS)-taxol 13-O-3-phenylisoserinoyl baccatin III 3'-N-debenzoyl-taxol 3'-N-debenzoyltaxol
keggC:M_C16524 seedM:M_cpd16339	secondary/obsolete/fantasy identifier