Home > Compound List > Compound details
421583-14-4 molecular structure
click picture or here to close

(2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol

ChemBase ID: 305035
Molecular Formular: C17H19NO5
Molecular Mass: 317.33646
Monoisotopic Mass: 317.12632271
SMILES and InChIs

SMILES:
c12c(cc3c(c1)[C@@]1(CN4[C@@]5([C@H]3[C@@H]([C@@H]([C@H]15)O)O)CCC4)O)OCO2
Canonical SMILES:
O[C@H]1[C@@H](O)[C@@H]2[C@@]34[C@H]1[C@@](O)(CN4CCC3)c1c2cc2c(c1)OCO2
InChI:
InChI=1S/C17H19NO5/c19-13-12-8-4-10-11(23-7-22-10)5-9(8)17(21)6-18-3-1-2-16(12,18)15(17)14(13)20/h4-5,12-15,19-21H,1-3,6-7H2/t12-,13+,14+,15+,16-,17-/m1/s1
InChIKey:
HZSAQOVOGNCGNL-UTQGOSHXSA-N

Cite this record

CBID:305035 http://www.chembase.cn/molecule-305035.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
IUPAC Traditional name
(2S,8R,9R,10R,11S,12S)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
Synonyms
Cephalocyclidin A
CAS Number
421583-14-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01411
Data Source Data ID Price
BioBioPha
BBP01411 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.069372  H Acceptors
H Donor LogD (pH = 5.5) -3.6795135 
LogD (pH = 7.4) -1.9851886  Log P -0.6294494 
Molar Refractivity 79.1837 cm3 Polarizability 31.65782 Å3
Polar Surface Area 82.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder 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