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Also known as: J3.536.385h

Molecular Formula

C₆₄H₈₀FN₇O₁₅

Molecular Weight

1206.4 g/mol

InChI Key

NFYVZGKKHIHSEO-JGBWIDPUSA-N

1 2D Structure

TNP-2092

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

1. J3.536.385h

2.3 Create Date

2019-01-26

3 Chemical and Physical Properties

Molecular Formula	C₆₄H₈₀FN₇O₁₅
Molecular Weight	1206.4 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	11
Exact Mass	1205.56964303 g/mol
Monoisotopic Mass	1205.56964303 g/mol
Topological Polar Surface Area	284 Å²
Heavy Atom Count	87
Formal Charge	0
Complexity	2960
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1