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Chemical structure of (S)-Retosiban

GC71007

(S)-Retosiban

Also known as (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1S)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

(S)-Retosiban is the isomer of Retosiban , and can be used as an experimental control

ChemicalCAS2994298-20-1MW494.58FormulaC27H34N4O5
CAS number
2994298-20-1
Molecular weight
494.58
Formula
C27H34N4O5
Solubility
DMSO ： 200 mg/mL (404·38 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)
InChIKey
PLVGDGRBPMVYPB-IAHMWCFXSA-N
Catalogue number
GC71007
Brand
GLPBIO
Computed properties PubChem CID 97305556 · XLogP 2.6 · TPSA 105 Ų · H-bond donors 1
XLogP
2.6
TPSA
105 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
36

SMILES CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@@H](C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4

Computed descriptors from PubChem (CID 97305556), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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