[(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl] 1-Methyl-4H-Pyridine-3-Carboxylate
[CAS# 103562-82-9]

Identification

• Name: [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-17-Yl] 1-Methyl-4H-Pyridine-3-Carboxylate
• Synonyms: 1-Methyl-4H-Pyridine-3-Carboxylic Acid [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; Estra-1,3,5(10)-Triene-3,17-Diol (17Beta)-, 17-(1,4-Dihydro-1-Methyl-3-Pyridinecarboxylate); Estradiol 17-Dihydrotrigonelline
• Molecular Formula: C₂₅H₃₁NO₃
• Molecular Weight: 393.52
• CAS Registry Number: 103562-82-9
• SMILES: [C@H]35[C@H]1[C@@H](C2=C(CC1)C=C(O)C=C2)CC[C@@]3([C@@H](OC(=O)C4=CN(C=CC4)C)CC5)C
• InChI: 1S/C25H31NO3/c1-25-12-11-20-19-8-6-18(27)14-16(19)5-7-21(20)22(25)9-10-23(25)29-24(28)17-4-3-13-26(2)15-17/h3,6,8,13-15,20-23,27H,4-5,7,9-12H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: KTMLJZFJHDUEAU-BZDYCCQFSA-N

Properties

• Density: 1.229g/cm³ (Cal.)
• Boiling point: 554.785°C at 760 mmHg (Cal.)
• Flash point: 289.324°C (Cal.)