(8S,9S,13S,14S,16R,17R)-13-Methyl-2,4-Dinitro-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthrene-3,16,17-Triol
[CAS# 84605-03-8]

Identification

• Name: (8S,9S,13S,14S,16R,17R)-13-Methyl-2,4-Dinitro-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthrene-3,16,17-Triol
• Synonyms: 2,4-Dinitroestriol; Estra-1,3,5(10)-Triene-3,16,17-Triol, 2,4-Dinitro-, (16Alpha,17Beta)-
• Molecular Formula: C₁₈H₂₂N₂O₇
• Molecular Weight: 378.38
• CAS Registry Number: 84605-03-8
• SMILES: [C@H]23[C@H]1[C@@]([C@@H](O)[C@H](O)C1)(CC[C@@H]2C4=C(CC3)C(=C(O)C(=C4)[N+]([O-])=O)[N+]([O-])=O)C
• InChI: 1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3/t8-,9+,12-,14+,17-,18-/m0/s1
• InChIKey: LBVHZIPPKRHSGT-LMBULWBFSA-N

Properties

• Density: 1.494g/cm³ (Cal.)
• Boiling point: 487.339°C at 760 mmHg (Cal.)
• Flash point: 193.139°C (Cal.)