| SpectraBase Spectrum ID |
LmSXtfvXECl |
| Name |
(2S,3R,4R,5R,6S)-2-[[(1R,3ar,5S,8ar)-5-[2-[(3R,5ar,6R,7S)-2,2,5A,7-tetramethyl-3,7-bis(oxidanyl)-4,5,6,8,9,9A-hexahydro-3H-benzo[B]oxepin-6-yl]ethyl]-1,4,4,6-tetramethyl-2,3,3A,5,8,8A-hexahydroazulen-1-yl]oxy]-6-methyl-oxane-3,4,5-triol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
622.444468948 u |
| Formula |
C36H62O8 |
| InChI |
InChI=1S/C36H62O8/c1-20-10-11-24-23(14-19-36(24,9)44-31-30(40)29(39)28(38)21(2)42-31)32(3,4)22(20)12-13-25-34(7)17-15-26(37)33(5,6)43-27(34)16-18-35(25,8)41/h10,21-31,37-41H,11-19H2,1-9H3/t21-,22-,23+,24+,25+,26+,27?,28-,29+,30+,31-,34+,35-,36+/m0/s1 |
| InChIKey |
YDXLHORABGUKRX-UUVNUXJASA-N |
| Molecular Weight |
622.884 g/mol |
| SMILES |
[C@]1([C@@]([C@](O)([C@]([C@@](O1)(C)[H])(O)[H])[H])(O)[H])(O[C@]1([C@]2([C@@](C([C@@](CC[C@@]3([C@@]4(C(OC(C)(C)[C@@](CC4)(O)[H])CC[C@@]3(O)C)C)[H])(C(=CC2)C)[H])(C)C)([H])CC1)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968434 |
![(2S,3R,4R,5R,6S)-2-[[(1R,3aR,5S,8aR)-5-[2-[(3R,5aR,6R,7S)-2,2,5a,7-tetramethyl-3,7-bis(oxidanyl)-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-1-yl]oxy]-6-methyl-oxane-3,4,5-triol](/api/spectrum/LmSXtfvXECl/structure.png?h=300&w=458 "(2S,3R,4R,5R,6S)-2-[[(1R,3aR,5S,8aR)-5-[2-[(3R,5aR,6R,7S)-2,2,5a,7-tetramethyl-3,7-bis(oxidanyl)-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepin-6-yl]ethyl]-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-1-yl]oxy]-6-methyl-oxane-3,4,5-triol")
