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162224469 molecular structure
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(1S,9S,10R,11R,17S)-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde

ChemBase ID: 130185
Molecular Formular: C19H22N2O2
Molecular Mass: 310.39018
Monoisotopic Mass: 310.16812795
SMILES and InChIs

SMILES:
[C@@H]12Nc3ccccc3[C@@]31[C@H]1N(CC3)C/C(=C/CO)/[C@@H](C1)[C@H]2C=O
Canonical SMILES:
OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@H]1[C@@H](C=O)[C@@H]3Nc1c4cccc1
InChI:
InChI=1S/C19H22N2O2/c22-8-5-12-10-21-7-6-19-15-3-1-2-4-16(15)20-18(19)14(11-23)13(12)9-17(19)21/h1-5,11,13-14,17-18,20,22H,6-10H2/t13-,14+,17-,18-,19+/m0/s1
InChIKey:
ZOMKIDXZHXWPCN-AQQQZIQISA-N

Cite this record

CBID:130185 http://www.chembase.cn/molecule-130185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9S,10R,11R,17S)-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
IUPAC Traditional name
(1S,9S,10R,11R,17S)-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
Synonyms
Wieland-Gumlich aldehyde
PubChem SID
162224469
PubChem CID
15756612
Wikipedia Title
Wieland-Gumlich_aldehyde

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.59389  LogD (pH = 7.4) -0.87150735 
Log P 0.3878954  Molar Refractivity 91.2812 cm3
Polarizability 34.4675 Å3 Polar Surface Area 52.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.198391 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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