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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
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ChemBase ID:
130185
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Molecular Formular:
C19H22N2O2
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Molecular Mass:
310.39018
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Monoisotopic Mass:
310.16812795
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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
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Cite this record
CBID:130185 http://www.chembase.cn/molecule-130185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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PubChem SID
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PubChem CID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-2.59389
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LogD (pH = 7.4)
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-0.87150735
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Log P
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0.3878954
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Molar Refractivity
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91.2812 cm3
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Polarizability
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34.4675 Å3
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Polar Surface Area
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52.57 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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Acid pKa
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14.198391
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent