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1158845-78-3 molecular structure
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methyl (1R,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate

ChemBase ID: 304061
Molecular Formular: C22H26N2O4
Molecular Mass: 382.45284
Monoisotopic Mass: 382.18925732
SMILES and InChIs

SMILES:
c1ccc2c(c1)[C@@]13[C@]4(N2COC)[C@H]2N([C@H](C1)O4)C/C(=C/C)/[C@@H](C2)C3C(=O)OC
Canonical SMILES:
COCN1c2ccccc2[C@@]23[C@@]41O[C@H](N1[C@H]4C[C@@H](C3C(=O)OC)/C(=C\C)/C1)C2
InChI:
InChI=1S/C22H26N2O4/c1-4-13-11-23-17-9-14(13)19(20(25)27-3)21-10-18(23)28-22(17,21)24(12-26-2)16-8-6-5-7-15(16)21/h4-8,14,17-19H,9-12H2,1-3H3/b13-4-/t14-,17+,18+,19?,21+,22+/m1/s1
InChIKey:
FGSDKFHHOWCXOD-GFBDPTBYSA-N

Cite this record

CBID:304061 http://www.chembase.cn/molecule-304061.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1R,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
IUPAC Traditional name
methyl (1R,9R,11S,14E,15S,17S)-14-ethylidene-2-(methoxymethyl)-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Synonyms
N1-Methoxymethyl picrinine
CAS Number
1158845-78-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00119
Data Source Data ID Price
BioBioPha
BBP00119 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9402463  LogD (pH = 7.4) 3.0490823 
Log P 3.0506623  Molar Refractivity 104.3863 cm3
Polarizability 40.72985 Å3 Polar Surface Area 51.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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