Home > Compound List > Compound details
164256346 molecular structure
click picture or here to close

(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

ChemBase ID: 200436
Molecular Formular: C27H20N2O6
Molecular Mass: 468.4575
Monoisotopic Mass: 468.13213637
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

Cite this record

CBID:200436 http://www.chembase.cn/molecule-200436.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164256346
PubChem CID
16399638

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399638 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.417448  H Acceptors
H Donor LogD (pH = 5.5) 1.3745952 
LogD (pH = 7.4) 2.5008652  Log P 2.5762823 
Molar Refractivity 123.8004 cm3 Polarizability 47.406277 Å3
Polar Surface Area 89.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle