VDA

(1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol



Chemical Component Summary

Name(1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
Synonyms(20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3
Identifiers(1R,3R)-5-[2-[(3aS,7aS)-1-[(1S)-1-(2-ethyl-2-hydroxy-butyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexane-1,3-diol
FormulaC28 H46 O5 S
Molecular Weight494.727
TypeNON-POLYMER
Isomeric SMILESCCC(CC)(CS[C@@H](C)C1=CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C([C@@H](C3)O)OCCO)O)C)O
InChIInChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23-,24+,25+,26+,27+/m0/s1
InChIKeyDUIYWCMQVXJTIP-YYDWSLPPSA-N

Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count5
Bond Count82
Aromatic Bond Count0