| Properties | Image |
|---|
| MNX_ID | MNXM1594569 |
 |
| reference | vmhM:fulv3g
vmhM:fulv3g |
| formula | C38H54F5O9S |
| global charge | -1 |
| mol weight | 781.898 |
| InChIKey | RSOPWVCNVAHMQZ-FANCREMLSA-M |
| InChI | InChI=1S/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(51-35-32(47)30(45)31(46)33(52-35)34(48)49)21-23(25)20-22(29(26)27(36)13-14-28(36)44)10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/p-1/t22-,26-,27+,28?,29-,30-,31-,32+,33-,35?,36+,53?/m1/s1 |
| SMILES | C[C@]12CC[C@@H]3c4ccc(OC5O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5O)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2O |
MNX internals
| InChI (mnx) | InChI=1/C38H55F5O9S/c1-36-17-15-26-25-12-11-24(51-35-32(47)30(45)31(46)33(52-35)34(48)49)21-23(25)20-22(29(26)27(36)13-14-28(36)44)10-7-5-3-2-4-6-8-18-53(50)19-9-16-37(39,40)38(41,42)43/h11-12,21-22,26-33,35,44-47H,2-10,13-20H2,1H3,(H,48,49)/t22-,26-,27+,28?,29-,30-,31-,32+,33-,35?,36+,53?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:36]12[CH2:17][CH2:15][C@@H:26]3[c:25]4[cH:12][cH:11][c:24]([O:51][CH:35]5[C@@H:32]([OH:47])[C@H:30]([OH:45])[C@@H:31]([OH:46])[C@H:33]([C:34](=[O:48])[OH:49])[O:52]5)[cH:21][c:23]4[CH2:20][C@@H:22]([CH2:10][CH2:7][CH2:5][CH2:3][CH2:2][CH2:4][CH2:6][CH2:8][CH2:18][S+:53]([CH2:19][CH2:9][CH2:16][C:37]([C:38]([F:41])([F:42])[F:43])([F:39])[F:40])[O-:50])[C@H:29]3[C@@H:27]1[CH2:13][CH2:14][CH:28]2[OH:44] |
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