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70191-83-2 molecular structure
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(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-dodecaen-30-ium-30-olate

ChemBase ID: 305354
Molecular Formular: C38H42N2O7
Molecular Mass: 638.74928
Monoisotopic Mass: 638.29920169
SMILES and InChIs

SMILES:
c12c3c(c(c(c1)OC)OC)Oc1c(cc4c(c1)[C@@H]([N+](CC4)(C)[O-])Cc1ccc(cc1)Oc1c(ccc(C[C@H]3N(CC2)C)c1)OC)OC
Canonical SMILES:
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+]([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)([O-])C
InChI:
InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+,40?/m1/s1
InChIKey:
XOKSQIGOCSEXEF-HMRFYLJESA-N

Cite this record

CBID:305354 http://www.chembase.cn/molecule-305354.html

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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-dodecaen-30-ium-30-olate
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-dodecaen-30-ium-30-olate
Synonyms
Isotetrandrine N-2'-oxide
CAS Number
70191-83-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01820
Data Source Data ID Price
BioBioPha
BBP01820 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 69.89322 Å3 Polar Surface Area 81.68 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 12.928343  H Acceptors
H Donor LogD (pH = 5.5) 2.8539193 
LogD (pH = 7.4) 4.6223454  Log P 5.3538876 
Molar Refractivity 182.1595 cm3

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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