(1S,3S,4S,4aS,6aS,7E,10S,11E,12aR,13S,16aS,20aS,20bR)-13-(acetyloxy)-1,2,3,4,4a,6a,9,10,12a,13,16,20,20a,20b-tetradecahydro-4,21-dihydroxy-1,3,7,11,20a-pentamethyl-18,20-dioxo-10-[[2,3,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-C-methyl-3-nitro-beta-D-xylo-hexopyranosyl]oxy]-18H-16a,19-metheno-16aH-benzo[b]naphth[2,1-j]oxacyclotetradecin-15-carboxaldehyde
[CAS# 81319-48-4]

Identification

• Name: (1S,3S,4S,4aS,6aS,7E,10S,11E,12aR,13S,16aS,20aS,20bR)-13-(acetyloxy)-1,2,3,4,4a,6a,9,10,12a,13,16,20,20a,20b-tetradecahydro-4,21-dihydroxy-1,3,7,11,20a-pentamethyl-18,20-dioxo-10-[[2,3,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-C-methyl-3-nitro-beta-D-xylo-hexopyranosyl]oxy]-18H-16a,19-metheno-16aH-benzo[b]naphth[2,1-j]oxacyclotetradecin-15-carboxaldehyde
• Synonyms: 21-O-Acetyl-17-O-tetronitrosyl tetronolide; Antibiotic F1 monoacetate; Tetronolide, 10-O-(4-(acetylamino)-2,3,4,6-tetradeoxy-3-C-methyl-3-nitrohexopyranosyl)-, 13-acetate
• Molecular Formula: C₄₃H₅₆N₂O₁₄
• Molecular Weight: 824.91
• CAS Registry Number: 81319-48-4
• SMILES: [O-][N+](=O)[C@@]6([C@@H](NC(=O)OC)[C@H](O[C@@H](O[C@@H]2/C(=C/[C@H]5C1(OC(\O)=C(/C1=O)C(=O)[C@@]3(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O)[C@H]4/C=C\[C@H]3C(=C/C2)\C)CC(/C=O)=C\[C@@H]5OC(=O)C)C)C6)C)C
• InChI: 1S/C43H56N2O14/c1-20-10-13-30(58-32-18-41(7,45(53)54)36(24(5)56-32)44-40(52)55-9)21(2)15-29-31(57-25(6)47)16-26(19-46)17-43(29)38(50)33(39(51)59-43)37(49)42(8)28(20)12-11-27-34(42)22(3)14-23(4)35(27)48/h10-12,15-16,19,22-24,27-32,34-36,48,51H,13-14,17-18H2,1-9H3,(H,44,52)/b20-10-,21-15+/t22-,23-,24+,27-,28-,29+,30-,31-,32-,34+,35-,36-,41-,42+,43?/m0/s1
• InChIKey: FNACPXIUVVSVAQ-NHTIRLILSA-N

Properties

• Density: 1.339g/cm³ (Cal.)
• Boiling point: 913.85°C at 760 mmHg (Cal.)
• Flash point: 506.478°C (Cal.)