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6792-07-0 molecular structure
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(1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-17-ium

ChemBase ID: 306251
Molecular Formular: C20H25N2O+
Molecular Mass: 309.4253
Monoisotopic Mass: 309.19668843
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2[N+]3([C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO)C
Canonical SMILES:
C/C=C\1/C[N+]2(C)[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO
InChI:
InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16?,18+,19+,22?/m1/s1
InChIKey:
KRTATNOTKFNEFT-IJQPYPSYSA-N

Cite this record

CBID:306251 http://www.chembase.cn/molecule-306251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-17-ium
IUPAC Traditional name
(1S,12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-17-ium
Synonyms
Macusine B
CAS Number
6792-07-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03041
Data Source Data ID Price
BioBioPha
BBP03041 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.89233  H Acceptors
H Donor LogD (pH = 5.5) -1.9538893 
LogD (pH = 7.4) -1.9538893  Log P -1.9538893 
Molar Refractivity 105.2344 cm3 Polarizability 37.24507 Å3
Polar Surface Area 36.02 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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