| Properties | Image |
|---|
| MNX_ID | MNXM113843 |
 |
| reference | chebi:67906 |
| formula | C117H179N35O39S6 |
| global charge | 0 |
| mol weight | 2892.327 |
| InChIKey | VIWCOOBKWHFMOF-BWWDGLDISA-N |
| InChI | InChI=1S/C117H179N35O39S6/c1-13-53(8)88-110(185)139-69-44-192-193-45-70-100(175)136-68(43-154)99(174)138-71-46-194-196-48-73(142-113(188)91(56(11)157)147-96(171)62(26-27-85(166)167)129-81(162)39-126-94(69)169)103(178)144-86(51(4)5)108(183)128-37-80(161)124-38-84(165)143-89(54(9)155)111(186)141-72(101(176)134-64(35-79(119)160)97(172)149-92(57(12)158)116(191)152-31-17-23-75(152)105(180)127-41-83(164)131-70)47-195-197-49-74(140-109(184)87(52(6)7)145-106(181)76-24-18-30-151(76)115(190)66(135-98(173)67(42-153)137-102(71)177)33-58-36-123-60-21-15-14-20-59(58)60)104(179)148-90(55(10)156)112(187)132-61(22-16-28-122-117(120)121)95(170)133-63(34-78(118)159)93(168)125-40-82(163)130-65(32-50(2)3)114(189)150-29-19-25-77(150)107(182)146-88/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,13,16-19,22-35,37-49H2,1-12H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,180)(H,128,183)(H,129,162)(H,130,163)(H,131,164)(H,132,187)(H,133,170)(H,134,176)(H,135,173)(H,136,175)(H,137,177)(H,138,174)(H,139,185)(H,140,184)(H,141,186)(H,142,188)(H,143,165)(H,144,178)(H,145,181)(H,146,182)(H,147,171)(H,148,179)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSCC(NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)NC(CC1=CNC3=C1C=CC=C3)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2 |
MNX internals
| InChI (mnx) | InChI=1/C117H179N35O39S6/c1-13-53(8)88-110(185)139-69-44-192-193-45-70-100(175)136-68(43-154)99(174)138-71-46-194-196-48-73(142-113(188)91(56(11)157)147-96(171)62(26-27-85(166)167)129-81(162)39-126-94(69)169)103(178)144-86(51(4)5)108(183)128-37-80(161)124-38-84(165)143-89(54(9)155)111(186)141-72(101(176)134-64(35-79(119)160)97(172)149-92(57(12)158)116(191)152-31-17-23-75(152)105(180)127-41-83(164)131-70)47-195-197-49-74(140-109(184)87(52(6)7)145-106(181)76-24-18-30-151(76)115(190)66(135-98(173)67(42-153)137-102(71)177)33-58-36-123-60-21-15-14-20-59(58)60)104(179)148-90(55(10)156)112(187)132-61(22-16-28-122-117(120)121)95(170)133-63(34-78(118)159)93(168)125-40-82(163)130-65(32-50(2)3)114(189)150-29-19-25-77(150)107(182)146-88/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,13,16-19,22-35,37-49H2,1-12H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,180)(H,128,183)(H,129,162)(H,130,163)(H,131,164)(H,132,187)(H,133,170)(H,134,176)(H,135,173)(H,136,175)(H,137,177)(H,138,174)(H,139,185)(H,140,184)(H,141,186)(H,142,188)(H,143,165)(H,144,178)(H,145,181)(H,146,182)(H,147,171)(H,148,179)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54+,55+,56+,57+,61-,62-,63-,64-,65-,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,86-,87-,88-,89-,90-,91-,92-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:13][C@H:53]([CH3:8])[C@H:88]1[C:110]([OH:185])=[N:139][C@H:69]2[CH2:44][S:192][S:193][CH2:45][C@H:70]3[C:100]([OH:175])=[N:136][C@@H:68]([CH2:43][OH:154])[C:99]([OH:174])=[N:138][C@H:71]4[CH2:46][S:194][S:196][CH2:48][C@@H:73]([C:103]([OH:178])=[N:144][C@@H:86]([CH:51]([CH3:4])[CH3:5])[C:108]([OH:183])=[N:128][CH2:37][C:80]([OH:161])=[N:124][CH2:38][C:84]([OH:165])=[N:143][C@@H:89]([C@@H:54]([CH3:9])[OH:155])[C:111]([OH:186])=[N:141][CH:72]([CH2:47][S:195][S:197][CH2:49][C@@H:74]([C:104]([OH:179])=[N:148][C@@H:90]([C@@H:55]([CH3:10])[OH:156])[C:112]([OH:187])=[N:132][C@@H:61]([CH2:22][CH2:16][CH2:28][NH:122][C:117](=[NH:120])[NH2:121])[C:95]([OH:170])=[N:133][C@@H:63]([CH2:34][C:78](=[NH:118])[OH:159])[C:93]([OH:168])=[N:125][CH2:40][C:82]([OH:163])=[N:130][C@@H:65]([CH2:32][CH:50]([CH3:2])[CH3:3])[C:114](=[O:189])[N:150]5[CH2:29][CH2:19][CH2:25][C@H:77]5[C:107]([OH:182])=[N:146]1)[N:140]=[C:109]([OH:184])[C@H:87]([CH:52]([CH3:6])[CH3:7])[N:145]=[C:106]([OH:181])[C@@H:76]1[CH2:24][CH2:18][CH2:30][N:151]1[C:115](=[O:190])[CH:66]([CH2:33][C:58]1=[CH:36][NH:123][C:60]5=[CH:21][CH:15]=[CH:14][CH:20]=[C:59]15)[N:135]=[C:98]([OH:173])[C@H:67]([CH2:42][OH:153])[N:137]=[C:102]4[OH:177])[C:101]([OH:176])=[N:134][C@@H:64]([CH2:35][C:79](=[NH:119])[OH:160])[C:97]([OH:172])=[N:149][C@@H:92]([C@@H:57]([CH3:12])[OH:158])[C:116](=[O:191])[N:152]1[CH2:31][CH2:17][CH2:23][C@H:75]1[C:105]([OH:180])=[N:127][CH2:41][C:83]([OH:164])=[N:131]3)[N:142]=[C:113]([OH:188])[C@H:91]([C@@H:56]([CH3:11])[OH:157])[N:147]=[C:96]([OH:171])[C@H:62]([CH2:26][CH2:27][C:85](=[O:166])[OH:167])[N:129]=[C:81]([OH:162])[CH2:39][N:126]=[C:94]2[OH:169] |
|