| Properties | Image |
|---|
| MNX_ID | MNXM101659 |
 |
| reference | chebi:65547 |
| formula | C39H54O7 |
| global charge | 0 |
| mol weight | 634.854 |
| InChIKey | KTFAOIPNIQQKGY-JNMJKHHHSA-N |
| InChI | InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1 |
| SMILES | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)/C=C/C6=CC(O)=C(O)C=C6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
MNX internals
| InChI (mnx) | InChI=1/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:34]1([CH3:2])[CH2:16][CH2:18][C@:39]2([C:33](=[O:44])[OH:45])[CH2:19][CH2:17][C@:37]3([CH3:6])[C:24](=[CH:10][CH2:12][C@@H:30]4[C@@:36]5([CH3:5])[CH2:22][C@@H:28]([O:46][C:31](/[CH:13]=[CH:9]/[C:23]6=[CH:20][C:27]([OH:41])=[C:26]([OH:40])[CH:11]=[CH:8]6)=[O:42])[C@H:32]([OH:43])[C:35]([CH3:3])([CH3:4])[C@@H:29]5[CH2:14][CH2:15][C@:38]43[CH3:7])[C@@H:25]2[CH2:21]1 |
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