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162652-95-1 molecular structure
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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

ChemBase ID: 130466
Molecular Formular: C45H54F2N4O8
Molecular Mass: 816.9290664
Monoisotopic Mass: 816.39097115
SMILES and InChIs

SMILES:
CC[C@@]12C=CCN3[C@@H]1[C@]1(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(c2cc(c(cc12)[C@]1(C[C@@H]2C[C@H](CN(C2)Cc2c1[nH]c1ccccc21)C(C)(F)F)C(=O)OC)OC)C
Canonical SMILES:
COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(Cc5c1[nH]c1c5cccc1)C[C@@H](C2)C(F)(F)C)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1
InChI:
InChI=1S/C45H54F2N4O8/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/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1
InChIKey:
NMDYYWFGPIMTKO-HBVLKOHWSA-N

Cite this record

CBID:130466 http://www.chembase.cn/molecule-130466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
vinflunine
Synonyms
Vinflunine
CAS Number
162652-95-1
PubChem SID
162224745
PubChem CID
6918295
ATC CODE
L01CA05
CHEMBL
510329
Unique Ingredient Identifier
5BF646324K
Wikipedia Title
Vinflunine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.868424  H Acceptors
H Donor LogD (pH = 5.5) -0.8781617 
LogD (pH = 7.4) 2.6256256  Log P 4.6458116 
Molar Refractivity 216.5265 cm3 Polarizability 84.801506 Å3
Polar Surface Area 133.87 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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