Emestrin
[CAS# 97816-62-1]

Identification

• Name: Emestrin
• Molecular Formula: C₂₇H₂₂N₂O₁₀S₂
• Molecular Weight: 598.60
• CAS Registry Number: 97816-62-1
• SMILES: S1S[C@@]57N(C(=O)[C@]16N([C@@H]2C(=COC=C[C@@H]2OC(=O)C3=CC=CC(=C3OC4=C(O)C=CC(=C4)[C@@H]5O)OC)[C@H]6O)C7=O)C
• InChI: 1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-9-8-16-19(14)29(27)25(35)26(28,40-41-27)21(31)12-6-7-15(30)18(10-12)38-20-13(23(33)39-16)4-3-5-17(20)36-2/h3-11,16,19,21-22,30-32H,1-2H3/t16-,19+,21-,22+,26-,27+/m0/s1
• InChIKey: VASYTSFNISZKEL-DCTKBWBHSA-N