| Properties | Image |
|---|
| MNX_ID | MNXM104763 |
 |
| reference | chebi:65817 |
| formula | C31H45NO4 |
| global charge | 0 |
| mol weight | 495.704 |
| InChIKey | ZZTXYUVDEDOUDW-XYNNUCQCSA-N |
| InChI | InChI=1S/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1 |
| SMILES | CC1(C)C(=O)/C(=C\NC=O)[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C31H45NO4/c1-26(2)22-10-11-30(6)23(31(22,7)21(24(26)34)17-32-18-33)9-8-19-20-16-28(4,25(35)36)13-12-27(20,3)14-15-29(19,30)5/h8,17-18,20,22-23H,9-16H2,1-7H3,(H,32,33)(H,35,36)/b21-17+/t20-,22-,23-,27+,28+,29+,30+,31-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:26]1([CH3:2])[C@@H:22]2[CH2:10][CH2:11][C@:30]3([CH3:6])[C@H:23]([CH2:9][CH:8]=[C:19]4[C@@H:20]5[CH2:16][C@:28]([CH3:4])([C:25](=[O:35])[OH:36])[CH2:13][CH2:12][C@:27]5([CH3:3])[CH2:14][CH2:15][C@:29]43[CH3:5])[C@@:31]2([CH3:7])/[C:21](=[CH:17]/[N:32]=[CH:18]/[OH:33])[C:24]1=[O:34] |
|