(5S,6R,7E,9S,11Z,13S,16S,18S,20S,21R,22S)-3-Formyl-5,25-dihydroxy-8,12,18,20,22-pentamethyl-23,27-dioxo-9-({2,3,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-methyl-3-nitro-beta-D-xylo-hexopyranosyl}oxy )-26-oxapentacyclo[22.2.1.0^1,6.0^13,22.0^16,21]heptacosa-3,7,11,14,24-pentaen-17-yl 4-O-acetyl-2,6-dideoxy-alpha-L-ribo-hexopyranoside
[CAS# 82925-71-1]

Identification

• Name: (5S,6R,7E,9S,11Z,13S,16S,18S,20S,21R,22S)-3-Formyl-5,25-dihydroxy-8,12,18,20,22-pentamethyl-23,27-dioxo-9-({2,3,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-methyl-3-nitro-beta-D-xylo-hexopyranosyl}oxy )-26-oxapentacyclo[22.2.1.0^1,6.0^13,22.0^16,21]heptacosa-3,7,11,14,24-pentaen-17-yl 4-O-acetyl-2,6-dideoxy-alpha-L-ribo-hexopyranoside
• Synonyms: Tetrocarcin E(1); Tetronolide, 9-O-(4-O-acetyl-2,6-dideoxy-α-L-ribo-hexopyranosyl)-17-O-(2,3,4,6-tetradeoxy-4-((methoxycarbonyl)amino)-3-C-methyl-3-nitro-β-D-xylo-hexopyranosyl)-
• Molecular Formula: C₄₉H₆₆N₂O₁₇
• Molecular Weight: 955.05
• CAS Registry Number: 82925-71-1
• SMILES: [O-][N+](=O)[C@@]1(C)C[C@@H](O[C@H](C)[C@@H]1NC(=O)OC)O[C@@H]2C(=C/[C@H]7C6(OC(/O)=C(/C(=O)[C@]4(C)[C@H](C(=C/C2)\C)/C=C\[C@@H]5C(O[C@@H]3O[C@H]([C@H](OC(=O)C)[C@H](O)C3)C)[C@@H](C)C[C@H](C)[C@@H]45)C6=O)CC(/C=O)=C\[C@@H]7O)/C
• InChI: 1S/C49H66N2O17/c1-22-11-14-35(66-37-20-47(8,51(60)61)42(27(6)64-37)50-46(59)62-10)23(2)16-32-33(54)17-29(21-52)19-49(32)44(57)38(45(58)68-49)43(56)48(9)31(22)13-12-30-39(48)24(3)15-25(4)40(30)67-36-18-34(55)41(26(5)63-36)65-28(7)53/h11-13,16-17,21,24-27,30-37,39-42,54-55,58H,14-15,18-20H2,1-10H3,(H,50,59)/b22-11-,23-16+/t24-,25-,26-,27+,30-,31-,32+,33-,34+,35-,36-,37-,39+,40?,41-,42-,47-,48+,49?/m0/s1
• InChIKey: YIXZQCFSQXJPKN-ZDUBGWBVSA-N

Properties

• Density: 1.357g/cm³ (Cal.)
• Boiling point: 1007.842°C at 760 mmHg (Cal.)
• Flash point: 563.323°C (Cal.)