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2466-42-4 molecular structure
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(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2(10),3,8,16,18(22)-hexaene

ChemBase ID: 305974
Molecular Formular: C19H17NO4
Molecular Mass: 323.34258
Monoisotopic Mass: 323.11575803
SMILES and InChIs

SMILES:
c12c(c3c4c(c1)CCN([C@H]4Cc1c3cc3c(c1)OCO3)C)OCO2
Canonical SMILES:
CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1c3c1c(c2)OCO1
InChI:
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKey:
GKEOKAJRKHTDOS-ZDUSSCGKSA-N

Cite this record

CBID:305974 http://www.chembase.cn/molecule-305974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2(10),3,8,16,18(22)-hexaene
IUPAC Traditional name
(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2(10),3,8,16,18(22)-hexaene
Synonyms
Neolitsine
CAS Number
2466-42-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02647
Data Source Data ID Price
BioBioPha
BBP02647 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4057308  LogD (pH = 7.4) 2.792352 
Log P 2.947879  Molar Refractivity 87.5601 cm3
Polarizability 35.312813 Å3 Polar Surface Area 40.16 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

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PATENTS

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