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caspofungin acetate

PropertiesImage
MNX_IDMNXM1584432 Image of MNXM1584432
referencechebi:59900
formulaC56H96N10O19
global charge0
mol weight1213.435
InChIKeyOGUJBRYAAJYXQP-LLXMLGLCSA-N
InChIInChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
SMILESCC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
MNX internals
InChI (mnx)InChI=1/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1 Image of MNXM1584432
SMILES (mnx)[CH3:1][CH2:5][CH:28]([CH3:2])[CH2:24][CH:29]([CH3:3])[CH2:12][CH2:10][CH2:8][CH2:6][CH2:7][CH2:9][CH2:11][CH2:13][C:39]([NH:56][C@H:34]1[CH2:26][C@@H:38]([OH:68])[C@@H:46]([NH:55][CH2:22][CH2:21][NH2:54])[NH:60][C:50](=[O:75])[C@@H:43]2[C@@H:37]([OH:67])[CH2:19][CH2:23][N:61]2[C:52](=[O:77])[C@H:41]([C@@H:36]([CH2:18][CH2:20][NH2:53])[OH:66])[NH:58][C:49](=[O:74])[C@H:42]([C@@H:45]([C@H:44]([c:31]2[cH:14][cH:16][c:32]([OH:64])[cH:17][cH:15]2)[OH:70])[OH:71])[NH:59][C:48](=[O:73])[C@@H:35]2[CH2:25][C@@H:33]([OH:65])[CH2:27][N:62]2[C:51](=[O:76])[C@H:40]([C@@H:30]([CH3:4])[OH:63])[NH:57][C:47]1=[O:72])=[O:69].[CH3:78][C:79]([OH:80])=[O:81].[CH3:82][C:83]([OH:84])=[O:85]
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:59900
chebi:59900
OGUJBRYAAJYXQP-LLXMLGLCSA-N 		caspofungin acetate
(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide diacetate
1-[(4R,5S)-5-[(2-aminoethyl)amino]-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-pneumocandin B0 diacetate
N-{(2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-[(2-aminoethyl)amino]-20-[(1R)-3-amino-1-hydroxypropyl]-23-[(1S2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,15-trihydroxy-6-[(1R)-1-hydroxyethyl]-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-10,12-dimethyltetradecanamide diacetate
caspofungin diacetate