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164266064 molecular structure
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N'-{1-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl]ethylidene}pyridine-4-carbohydrazide

ChemBase ID: 210154
Molecular Formular: C27H37N3O
Molecular Mass: 419.60218
Monoisotopic Mass: 419.29366282
SMILES and InChIs

SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)CC=CC4)C)CC2)CC[C@@H]1/C(=N/NC(=O)c1ccncc1)/C)C
Canonical SMILES:
C/C(=N\NC(=O)c1ccncc1)/[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2
InChI:
InChI=1S/C27H37N3O/c1-18(29-30-25(31)19-12-16-28-17-13-19)22-9-10-23-21-8-7-20-6-4-5-14-26(20,2)24(21)11-15-27(22,23)3/h4-5,12-13,16-17,20-24H,6-11,14-15H2,1-3H3,(H,30,31)/t20-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey:
VQKFSRAIZXMPGG-SNQMUUBNSA-N

Cite this record

CBID:210154 http://www.chembase.cn/molecule-210154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-{1-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl]ethylidene}pyridine-4-carbohydrazide
IUPAC Traditional name
N'-{1-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl]ethylidene}pyridine-4-carbohydrazide
PubChem SID
164266064
PubChem CID
16403153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.887009  H Acceptors
H Donor LogD (pH = 5.5) 5.0700345 
LogD (pH = 7.4) 5.070179  Log P 5.071449 
Molar Refractivity 125.7904 cm3 Polarizability 48.514603 Å3
Polar Surface Area 54.35 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Z/E Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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