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113973-31-2 molecular structure
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methyl (1S,12S,14R,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

ChemBase ID: 303962
Molecular Formular: C21H24N2O3
Molecular Mass: 352.42686
Monoisotopic Mass: 352.17869264
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C/C)/C3)(CO)C(=O)OC
Canonical SMILES:
C/C=C/1\CN2[C@H]3C[C@H]1C([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OC
InChI:
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3+/t15-,17+,18+,21?/m1/s1
InChIKey:
RCEFXZXHYFOPIE-SCDTTZRQSA-N

Cite this record

CBID:303962 http://www.chembase.cn/molecule-303962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1S,12S,14R,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
IUPAC Traditional name
methyl (1S,12S,14R,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
Synonyms
(Z)-Akuammidine
CAS Number
113973-31-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00012
Data Source Data ID Price
BioBioPha
BBP00012 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.685886  H Acceptors
H Donor LogD (pH = 5.5) 1.2237102 
LogD (pH = 7.4) 2.0091262  Log P 2.0383856 
Molar Refractivity 100.15 cm3 Polarizability 39.953445 Å3
Polar Surface Area 65.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Cryst. 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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