| Properties | Image |
|---|
| MNX_ID | MNXM102804 |
 |
| reference | chebi:67524 |
| formula | C48H72N2O12S |
| global charge | 0 |
| mol weight | 901.173 |
| InChIKey | JOMXBNJRLRZHRP-OUEDXNQNSA-N |
| InChI | InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1 |
| SMILES | CNC(=O)O[C@@H](CC(C)C)C1=NC([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)=CS1 |
MNX internals
| InChI (mnx) | InChI=1/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:26]([CH3:2])[CH2:20][C@@H:38]([C:45]1=[N:50][C:35]([C@@H:44]2[C@@H:31]([CH3:7])/[CH:15]=[CH:13]/[CH:14]=[C:30](\[CH3:6])[C@@H:43]([O:58][CH3:12])[C@@H:34]([CH3:10])[C@H:37]([O:59][C@H:47]3[C@H:42]([OH:55])[C@@H:41]([OH:54])[C@H:40]([OH:53])[C@@H:39]([CH2:24][OH:51])[O:60]3)/[CH:19]=[CH:17]/[C:27]([CH3:3])=[CH:21]\[C:29]([CH3:5])=[CH:22]/[C@H:33]([CH3:9])[C@H:36]([OH:52])/[CH:23]=[C:28](\[CH3:4])[CH2:16]/[CH:18]=[C:32](\[CH3:8])[C:46](=[O:56])[O:62]2)=[CH:25][S:63]1)[O:61][C:48](=[N:49][CH3:11])[OH:57] |
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