2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
8-[(3R)-3-[1-[[4-[(E)-[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21E)-13-acetyloxy-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-26-yl]methylideneamino]piperazin-1-yl]-methylamino]cyclopropyl]pyrrolidin-1-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
2.1.2 InChI
InChI=1S/C64H80FN7O15/c1-31-13-12-14-32(2)60(80)67-49-43(55(77)46-47(56(49)78)54(76)37(7)58-48(46)59(79)63(9,87-58)85-26-18-45(84-11)33(3)57(86-38(8)73)36(6)53(75)35(5)52(31)74)28-66-70-22-24-71(25-23-70)68(10)64(19-20-64)40-17-21-69(29-40)51-34(4)50-41(39-15-16-39)27-42(62(82)83)61(81)72(50)30-44(51)65/h12-14,18,26-28,30-31,33,35-36,39-40,45,52-53,57,74-78H,15-17,19-25,29H2,1-11H3,(H,67,80)(H,82,83)/b13-12-,26-18-,32-14+,66-28+/t31-,33+,35+,36+,40+,45-,52-,53+,57+,63-/m0/s1
2.1.3 InChI Key
NFYVZGKKHIHSEO-JGBWIDPUSA-N
2.1.4 Canonical SMILES
CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)N(C)C6(CC6)C7CCN(C7)C8=C(C9=C(C=C(C(=O)N9C=C8F)C(=O)O)C1CC1)C)C
2.1.5 Isomeric SMILES
C[C@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)N(C)C6(CC6)[C@@H]7CCN(C7)C8=C(C9=C(C=C(C(=O)N9C=C8F)C(=O)O)C1CC1)C)/C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms
2.3 Create Date
