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112515-37-4 molecular structure
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(1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

ChemBase ID: 306334
Molecular Formular: C23H37NO6
Molecular Mass: 423.54298
Monoisotopic Mass: 423.26208791
SMILES and InChIs

SMILES:
C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)CO
Canonical SMILES:
CCN1C[C@]2(CO)CC[C@@H]([C@]34[C@H]1C([C@@H]([C@H]23)OC)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O
InChI:
InChI=1S/C23H37NO6/c1-4-24-9-21(10-25)6-5-14(26)23-12-7-11-13(29-2)8-22(28,15(12)17(11)27)16(20(23)24)18(30-3)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16?,17+,18+,19-,20-,21+,22-,23+/m1/s1
InChIKey:
RQCXQGUVPFYJCE-GUYNHUCLSA-N

Cite this record

CBID:306334 http://www.chembase.cn/molecule-306334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
IUPAC Traditional name
(1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Synonyms
Neolinine
CAS Number
112515-37-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03159
Data Source Data ID Price
BioBioPha
BBP03159 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.814795  H Acceptors
H Donor LogD (pH = 5.5) -5.3380365 
LogD (pH = 7.4) -4.0293303  Log P -1.960911 
Molar Refractivity 109.5179 cm3 Polarizability 44.16793 Å3
Polar Surface Area 102.62 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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