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

MNXM164954 is deprecated and replaced by MNXM3066
PropertiesImage
MNX_IDMNXM3066 Image of MNXM3066
referencemetacycM:CPD-12845
formulaC40H48NO12
global charge1
mol weight734.819
InChIKeyYNAFMBLTFSPCAE-RVJKEIMSSA-O
InChIInChI=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
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)C[C@@H]([NH3+])C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
MNX internals
InChI (mnx)InChI=1/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/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1 Image of MNXM3066
SMILES (mnx)[CH3:1][C:21]1=[C:31]2[C@@H:32]([O:50][C:22]([CH3:2])=[O:42])[C:34](=[O:46])[C@:38]3([CH3:6])[C@@H:28]([OH:44])[CH2:18][C@@H:29]4[C@@:39]([O:53][C:23]([CH3:3])=[O:43])([CH2:20][O:49]4)[C@H:33]3[C@H:35]([O:52][C:36]([C:25]3=[CH:15][CH:11]=[CH:8][CH:12]=[CH:16]3)=[O:47])[C@:40]([OH:48])([CH2:19][C@@H:27]1[O:51][C:30]([CH2:17][C@H:26]([C:24]1=[CH:13][CH:9]=[CH:7][CH:10]=[CH:14]1)[NH2:41])=[O:45])[C:37]2([CH3:4])[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

metacyc.compound:CPD-12845
metacycM:CPD-12845
seed.compound:cpd23608
seedM:cpd23608
YNAFMBLTFSPCAE-RVJKEIMSSA-O 		N-debenzoyl-(3'-RS)-2'-deoxytaxol

seed.compound:cpd16338
seedM:cpd16338
kegg.compound:C16523
keggC:C16523
YNAFMBLTFSPCAE-ZPROQBANSA-N
YNAFMBLTFSPCAE-ZPROQBANSA-O 		3'-N-Debenzoyl-2'-deoxytaxol
13-O-beta-Phenylalanoylbaccatin III
beta-Phenylalanoyl baccatin III

CHEBI:79186
chebi:79186
YNAFMBLTFSPCAE-ZPROQBANSA-O 		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
YNAFMBLTFSPCAE-ZPROQBANSA-N 		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