| SpectraBase Spectrum ID |
9XG8RTPBTzN |
| Name |
2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer |
| Comments |
Less than 3 mono-isotopic peaks |
| Copyright |
Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C37H58O6S |
| InChI |
InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28?,29?,31+,32-,33+,34+,36-,37+/m1/s1 |
| InChIKey |
MPKGOFCJSBJMSN-MYEODQBKSA-N |
| Molecular Weight |
630.925 g/mol |
| SMILES |
C(S(=O)(=O)c1ccccc1)C1OOC(C[C@@]2([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)OC)[H])[H])C)C1 |
| SPLASH |
splash10-004i-9000010000-c279923ccea6f598f048 |
| Source of Spectrum |
J-63-4705-36 |
| Synonyms |
methyl[(3R,3aR,5aS,6S,7S,9aR,9bS)-3-[(1R)-1,5-dimethylhexyl]-3a,6-dimethyl-6-({5-[(phenylsulfonyl)methyl]-1,2-dioxolan-3-yl}methyl)dodecahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-((3R,5R)-5-Benzenesulfonylmethyl-[1,2]dioxolan-3-ylmethyl)-3-((R)-1,5-dimethyl-hexyl)-3a,6-dimethyl-dodecahydro-cyclopenta[a]naphthalen-7-yl]-acetic acid methyl ester |
| Wiley ID |
1412110 |
![2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer](/api/spectrum/9XG8RTPBTzN/structure.png?h=300&w=458 "2-[5-[(Phenylsulfonyl)methyl]-1,2-dioxolan-3-yl]-2,3-seco-5.alpha.-cholestan-3-carboxylic acid methyl ester isomer")
