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(11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione
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ChemBase ID:
200436
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Molecular Formular:
C27H20N2O6
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Molecular Mass:
468.4575
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Monoisotopic Mass:
468.13213637
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2[C@@H](C1=O)[C@H](N1C2c2c(C=C1)cccc2)C(=O)c1occc1)c1cc2c(OCCO2)cc1
Canonical SMILES:
O=C([C@@H]1[C@@H]2C(=O)N(C(=O)[C@@H]2C2N1C=Cc1c2cccc1)c1ccc2c(c1)OCCO2)c1ccco1
InChI:
InChI=1S/C27H20N2O6/c30-25(19-6-3-11-33-19)24-22-21(23-17-5-2-1-4-15(17)9-10-28(23)24)26(31)29(27(22)32)16-7-8-18-20(14-16)35-13-12-34-18/h1-11,14,21-24H,12-13H2/t21-,22+,23?,24-/m0/s1
InChIKey:
BKRHVWHDGNHSKR-UZLDWMDBSA-N
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Cite this record
CBID:200436 http://www.chembase.cn/molecule-200436.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione
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IUPAC Traditional name
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(11S,12R,16S)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5,8-tetraene-13,15-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.417448
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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1.3745952
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LogD (pH = 7.4)
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2.5008652
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Log P
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2.5762823
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Molar Refractivity
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123.8004 cm3
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Polarizability
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47.406277 Å3
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Polar Surface Area
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89.29 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent