| Properties | Image |
|---|
| MNX_ID | MNXM7096 |
 |
| reference | chebi:29542 |
| formula | C41H62O12 |
| global charge | 0 |
| mol weight | 746.935 |
| InChIKey | AIAMVBSMPZPBPX-QPBPBONSSA-N |
| InChI | InChI=1S/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/m0/s1 |
| SMILES | CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C |
MNX internals
| InChI (mnx) | InChI=1/C41H62O12/c1-9-21(2)37-25(6)31(42)19-40(53-37)18-29-16-28(52-40)14-13-23(4)36(51-33-17-32(47-8)35(44)26(7)49-33)22(3)11-10-12-27-20-48-38-34(43)24(5)15-30(39(45)50-29)41(27,38)46/h10-13,15,21-22,25-26,28-38,42-44,46H,9,14,16-20H2,1-8H3/b11-10+,23-13+,27-12+/t21?,22-,25-,26-,28+,29-,30-,31-,32-,33-,34+,35-,36-,37+,38+,40-,41+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH:21]([CH3:2])[C@@H:37]1[C@@H:25]([CH3:6])[C@@H:31]([OH:42])[CH2:19][C@:40]2([CH2:18][C@@H:29]3[CH2:16][C@@H:28]([CH2:14]/[CH:13]=[C:23](\[CH3:4])[C@@H:36]([O:51][C@H:33]4[CH2:17][C@H:32]([O:47][CH3:8])[C@@H:35]([OH:44])[C@H:26]([CH3:7])[O:49]4)[C@@H:22]([CH3:3])/[CH:11]=[CH:10]/[CH:12]=[C:27]4\[CH2:20][O:48][C@@H:38]5[C@H:34]([OH:43])[C:24]([CH3:5])=[CH:15][C@@H:30]([C:39](=[O:45])[O:50]3)[C@:41]45[OH:46])[O:52]2)[O:53]1 |
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