| Properties | Image |
|---|
| MNX_ID | MNXM8960 |
 |
| reference | metacycM:CPD-9461 |
| formula | C42H64O14 |
| global charge | -2 |
| mol weight | 792.96 |
| InChIKey | BQPYEFAVIPEQIK-AGCVEWRESA-L |
| InChI | InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:37]1([CH3:2])[CH2:14][CH2:16][C@:42]2([C:36](=[O:51])[OH:52])[CH2:17][CH2:15][C@:40]3([CH3:6])[C:20](=[CH:8][CH2:9][C@@H:24]4[C@@:39]5([CH3:5])[CH2:12][CH2:11][C@H:25]([O:54][C@H:35]6[C@H:30]([OH:48])[C@@H:31]([O:55][C@H:34]7[C@H:28]([OH:46])[C@@H:27]([OH:45])[C@@H:26]([OH:44])[C@@H:22]([CH2:19][OH:43])[O:53]7)[C@H:29]([OH:47])[C@@H:32]([C:33](=[O:49])[OH:50])[O:56]6)[C:38]([CH3:3])([CH3:4])[C@@H:23]5[CH2:10][CH2:13][C@:41]43[CH3:7])[C@@H:21]2[CH2:18]1 |
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