(Q3905585)

pirarubicin (English)

21 September 2016

chemical formula

C₃₂H₃₇NO₁₂

1 reference

pirarubicin (English)

21 September 2016

canonical SMILES

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)OC6CCCCO6

1 reference

pirarubicin (English)

21 September 2016

isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6

1 reference

pirarubicin (English)

InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19?,21+,22-,31+,32-/m0/s1

21 September 2016

Identifiers

InChI

1 reference

pirarubicin (English)

KMSKQZKKOZQFFG-YHKVCKOMSA-N

21 September 2016

InChIKey

1 reference

pirarubicin (English)

21 September 2016

1 reference

Pirarubicin (English)

21 September 2016

1 reference

pirarubicin (English)