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RPR112698

PropertiesImage
MNX_IDMNXM160896 Image of MNXM160896
referencechebi:189969
formulaC44H55NO14
global charge0
mol weight821.917
InChIKeyKWXAADKMZIJIMH-BGKJQISDSA-N
InChIInChI=1S/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
SMILESCO[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@H](O)[C@@H](NC(=O)OC(C)(C)C)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/C44H55NO14/c1-23-27(56-38(51)32(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)33(54-9)30(23)41(44,6)7)28(47)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1 Image of MNXM160896
SMILES (mnx)[CH3:1][C:23]1=[C:30]2[C@@H:33]([O:54][CH3:9])[C:35](=[O:49])[C@:42]3([CH3:8])[C@@H:28]([OH:47])[CH2:20][C@@H:29]4[C@@:43]([O:58][C:24]([CH3:2])=[O:46])([CH2:22][O:55]4)[C@H:34]3[C@H:36]([O:57][C:37]([C:26]3=[CH:18][CH:14]=[CH:11][CH:15]=[CH:19]3)=[O:50])[C@:44]([OH:53])([CH2:21][C@@H:27]1[O:56][C:38]([C@@H:32]([C@H:31]([C:25]1=[CH:16][CH:12]=[CH:10][CH:13]=[CH:17]1)[N:45]=[C:39]([OH:52])[O:59][C:40]([CH3:3])([CH3:4])[CH3:5])[OH:48])=[O:51])[C:41]2([CH3:6])[CH3:7]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:189969
chebi:189969
KWXAADKMZIJIMH-BGKJQISDSA-N 		RPR112698
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
hmdb:HMDB0060870
KWXAADKMZIJIMH-JWMHMURQSA-N 		RPR112698
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

hmdb:HMDB60870 		secondary/obsolete/fantasy identifier