| Properties | Image |
|---|
| MNX_ID | MNXM731820 |
 |
| reference | biggM:tdchola |
| formula | C26H45NO6S |
| global charge | 0 |
| mol weight | 499.714 |
| InChIKey | BHTRKEVKTKCXOH-QPRHXUMOSA-N |
| InChI | InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19?,20?,21?,22-,24?,25+,26-/m1/s1 |
| SMILES | C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O |
MNX internals
| InChI (mnx) | InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17?,18-,19?,20?,21?,22-,24?,25+,26-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:16]([CH2:4][CH2:7][C:23](=[N:27][CH2:12][CH2:13][S:34]([OH:31])(=[O:32])=[O:33])[OH:30])[CH:19]1[CH2:5][CH2:6][CH:20]2[CH:24]3[CH:21]([CH2:9][CH2:11][C@:26]12[CH3:3])[C@@:25]1([CH3:2])[CH2:10][CH2:8][C@@H:18]([OH:28])[CH2:14][CH:17]1[CH2:15][C@H:22]3[OH:29] |
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