1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

2.1.2 InChI

InChI=1S/C45H54F2N4O8.C4H6O6/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44;5-1(3(7)8)2(6)4(9)10/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t26-,27-,36+,37-,38-,42-,43-,44+,45+;1-,2-/m11/s1

2.1.3 InChI Key

TXONSEMUKVZUON-SYVFVGEFSA-N

2.1.4 Canonical SMILES

CCC12C=CCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Vinflunine Tartrate

2. 1201898-17-0

3. (2r,3r)-2,3-dihydroxybutanedioic Acid;methyl (1r,9r,10s,11r,12r,19r)-11-acetyloxy-4-[(12s,14r,16r)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

4. Dtxsid00692888

5. Pubchem_53245637

6. S2209

2.3 Create Date

2011-07-15

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₆₀F₂N₄O₁₄
Molecular Weight	967.0 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	13
Exact Mass	966.40740892 g/mol
Monoisotopic Mass	966.40740892 g/mol
Topological Polar Surface Area	249 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	1850
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

TXONSEMUKVZUON-SYVFVGEFSA-N

TXONSEMUKVZUON-SYVFVGEFSA-N

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