Calmurid-HC
[CAS# 80042-39-3]

Identification

• Name: Calmurid-HC
• Synonyms: (8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-3-One; 2-Hydroxypropanoic Acid; 2-Trimethylammonioacetate; Urea; (8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-Hydroxy-1-Oxoethyl)-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-3-One; 2-Hydroxypropanoic Acid
• Molecular Formula: C₃₀H₅₁N₃O₁₁
• Molecular Weight: 629.75
• CAS Registry Number: 80042-39-3
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](O)(CC4)C(=O)CO)C.C([N+](C)(C)C)C([O-])=O.CC(O)C(=O)O.O=C(N)N
• InChI: 1S/C21H30O5.C5H11NO2.C3H6O3.CH4N2O/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-6(2,3)4-5(7)8;1-2(4)3(5)6;2-1(3)4/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3;4H2,1-3H3;2,4H,1H3,(H,5,6);(H4,2,3,4)/t14-,15-,16-,18+,19-,20-,21-;;;/m0.../s1
• InChIKey: DLZBTSLCQBSFLX-BWQNBQEESA-N

Properties

• Boiling point: 566.4°C at 760 mmHg (Cal.)
• Flash point: 310.4°C (Cal.)