(5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-3-Formyl-5,17,25-trihydroxy-8,12,18,20,22-pentamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.0^1,6.0^13,22.0^16,21]heptacosa-3,7,11,14,24-pentaen-9-yl 2,3 ,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-methyl-3-nitro-beta-D-xylo-hexopyranoside
[CAS# 81319-50-8]

Identification

• Name: (5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S)-3-Formyl-5,17,25-trihydroxy-8,12,18,20,22-pentamethyl-23,27-dioxo-26-oxapentacyclo[22.2.1.0^1,6.0^13,22.0^16,21]heptacosa-3,7,11,14,24-pentaen-9-yl 2,3 ,4,6-tetradeoxy-4-[(methoxycarbonyl)amino]-3-methyl-3-nitro-beta-D-xylo-hexopyranoside
• Synonyms: Antibiotic F1; Tetrocarcin F1; Tetrocarcin F-1
• Molecular Formula: C₄₁H₅₄N₂O₁₃
• Molecular Weight: 782.87
• CAS Registry Number: 81319-50-8
• 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]5O)C)C6)C)C
• InChI: 1S/C41H54N2O13/c1-19-9-12-29(55-30-17-39(6,43(51)52)34(23(5)54-30)42-38(50)53-8)20(2)14-27-28(45)15-24(18-44)16-41(27)36(48)31(37(49)56-41)35(47)40(7)26(19)11-10-25-32(40)21(3)13-22(4)33(25)46/h9-11,14-15,18,21-23,25-30,32-34,45-46,49H,12-13,16-17H2,1-8H3,(H,42,50)/b19-9-,20-14+/t21-,22-,23+,25-,26-,27+,28-,29-,30-,32+,33-,34-,39-,40+,41?/m0/s1
• InChIKey: WSTRDWSKWNQIIM-FNDDQVHMSA-N

Properties

• Density: 1.353g/cm³ (Cal.)
• Boiling point: 918.204°C at 760 mmHg (Cal.)
• Flash point: 509.112°C (Cal.)