Home > Compound List > Compound details
477-57-6 molecular structure
click picture or here to close

(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene

ChemBase ID: 305262
Molecular Formular: C38H42N2O6
Molecular Mass: 622.74988
Monoisotopic Mass: 622.30428707
SMILES and InChIs

SMILES:
c12c3c(c(c(c1)OC)OC)Oc1c(cc4c(c1)[C@@H](N(CC4)C)Cc1ccc(cc1)Oc1c(ccc(C[C@H]3N(CC2)C)c1)OC)OC
Canonical SMILES:
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C
InChI:
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
InChIKey:
WVTKBKWTSCPRNU-XZWHSSHBSA-N

Cite this record

CBID:305262 http://www.chembase.cn/molecule-305262.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene
IUPAC Traditional name
(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene
Synonyms
Isotetrandrine
CAS Number
477-57-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01710
Data Source Data ID Price
BioBioPha
BBP01710 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2245115  LogD (pH = 7.4) 4.760781 
Log P 6.4782624  Molar Refractivity 180.1146 cm3
Polarizability 69.61369 Å3 Polar Surface Area 61.86 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
97.0 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