Premarin

• Catalog Number: ACM481970
• Product Name: Premarin
• CAS: 481-97-0
• Category: Heterocyclic Organic Compound
• Synonyms: Estrone hydrogen sulfate
• IUPAC Name: [(8R,9S,13S,14S)-13-Methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• Molecular Weight: 350.43
• Molecular Formula: C18H22O5S
• Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
• InChI: InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
• InChI Key: JKKFKPJIXZFSSB-CBZIJGRNSA-N
• Melting Point: 254.5 °C
• Density: 1.349±0.06 g/cm³
• Appearance: Solid
• Complexity: 624
• EC Number: 207-575-9
• Exact Mass: 350.11879497
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
• Monoisotopic Mass: 350.11879497
• pKa: -3.84±0.18(Predicted)
• Topological Polar Surface Area: 89 Ų