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16100-84-8 molecular structure
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[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

ChemBase ID: 305533
Molecular Formular: C19H24N2O2
Molecular Mass: 312.40606
Monoisotopic Mass: 312.18377802
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)[C@H]([C@@H]3C)CO)CO
Canonical SMILES:
OCC1[C@@H]2C[C@@H]3N([C@H]1Cc1c3[nH]c3c1cccc3)[C@H]([C@@H]2CO)C
InChI:
InChI=1S/C19H24N2O2/c1-10-14(8-22)12-6-18-19-13(7-17(21(10)18)15(12)9-23)11-4-2-3-5-16(11)20-19/h2-5,10,12,14-15,17-18,20,22-23H,6-9H2,1H3/t10-,12+,14-,15?,17-,18-/m0/s1
InChIKey:
PBLXNPSLWYWTKM-ABFAVRDBSA-N

Cite this record

CBID:305533 http://www.chembase.cn/molecule-305533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
IUPAC Traditional name
[(1S,12S,14R,15R,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
Synonyms
19(S),20(R)-Dihydroperaksine
Dihydroperaksine
CAS Number
16100-84-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02061
Data Source Data ID Price
BioBioPha
BBP02061 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.086636  H Acceptors
H Donor LogD (pH = 5.5) -0.7652796 
LogD (pH = 7.4) 0.82051617  Log P 1.1129576 
Molar Refractivity 90.1955 cm3 Polarizability 36.29879 Å3
Polar Surface Area 59.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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