| Properties | Image |
|---|
| MNX_ID | MNXM731924 |
 |
| reference | metacycM:CPD-9472 |
| formula | C36H56O9 |
| global charge | 0 |
| mol weight | 632.835 |
| InChIKey | JGTHNRAJDIUMIQ-XKSKYZNJSA-N |
| InChI | InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21?,22?,23?,24?,25-,26+,27-,28-,29?,32-,33-,34+,35+,36-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)OC3OC(CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)C5CC[C@]43C)C2C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21?,22?,23?,24?,25-,26+,27-,28-,29?,32-,33-,34+,35+,36-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:31]1([CH3:2])[CH2:13][CH2:15][C@:36]2([C:30](=[O:43])[O:45][CH:29]3[C@@H:28]([OH:42])[C@@H:27]([OH:41])[C@H:26]([OH:40])[CH:22]([CH2:18][OH:37])[O:44]3)[CH2:16][CH2:14][C@:34]3([CH3:5])[C:20](=[CH:7][CH2:8][CH:24]4[C@@:32]5([CH3:3])[CH2:11][CH2:10][C@H:25]([OH:39])[C@@:33]([CH3:4])([CH:19]=[O:38])[CH:23]5[CH2:9][CH2:12][C@:35]43[CH3:6])[CH:21]2[CH2:17]1 |
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