| Properties | Image |
|---|
| MNX_ID | MNXM1100590 |
 |
| reference | metacycM:CPD-17202 |
| formula | C42H55NO7 |
| global charge | 0 |
| mol weight | 685.902 |
| InChIKey | HGBZMCXKHKZYBF-SAQYREPDSA-N |
| InChI | InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25?,27-,28?,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 |
| SMILES | CC(C)=CC1OC2C3OC34[C@H](CC[C@]3(C)[C@@]5(C)C6=C(C[C@@H]5CC[C@@]43O)C3=C4CC5C(C(=O)C4=CC=C3N6)C(C)(C)OC5(C)C)O[C@@H]2C(C)(C)O1 |
MNX internals
| InChI (mnx) | InChI=1/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25?,27-,28?,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:20]([CH3:2])=[CH:17][CH:28]1[O:47][CH:32]2[C@@H:34]([C:38]([CH3:7])([CH3:8])[O:48]1)[O:46][C@H:27]1[CH2:14][CH2:15][C@:39]3([CH3:9])[C@:40]4([CH3:10])[C@@H:21]([CH2:13][CH2:16][C@@:41]3([OH:45])[C:42]13[CH:35]2[O:49]3)[CH2:18][C:24]1=[C:33]4[NH:43][C:26]2=[C:29]1[C:23]1=[C:22]([CH:11]=[CH:12]2)[C:31](=[O:44])[CH:30]2[CH:25]([CH2:19]1)[C:36]([CH3:3])([CH3:4])[O:50][C:37]2([CH3:5])[CH3:6] |
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