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164266105 molecular structure
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2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol

ChemBase ID: 210195
Molecular Formular: C26H37NO
Molecular Mass: 379.57808
Monoisotopic Mass: 379.28751481
SMILES and InChIs

SMILES:
[C@]12([C@H]([C@H]3[C@@H]([C@@]4(C(CC3)CCCC4)C)CC1)CCC2/N=C/c1c(O)cccc1)C
Canonical SMILES:
Oc1ccccc1/C=N/C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2
InChI:
InChI=1S/C26H37NO/c1-25-15-6-5-8-19(25)10-11-20-21-12-13-24(26(21,2)16-14-22(20)25)27-17-18-7-3-4-9-23(18)28/h3-4,7,9,17,19-22,24,28H,5-6,8,10-16H2,1-2H3/b27-17+/t19?,20-,21-,22-,24?,25-,26-/m0/s1
InChIKey:
KCNVLMLASJSATC-BSDHTJDKSA-N

Cite this record

CBID:210195 http://www.chembase.cn/molecule-210195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol
IUPAC Traditional name
2-[(E)-N-[(1S,2S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]carboximidoyl]phenol
PubChem SID
164266105
PubChem CID
16403175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.886476  H Acceptors
H Donor LogD (pH = 5.5) 5.784966 
LogD (pH = 7.4) 6.6705585  Log P 6.727573 
Molar Refractivity 116.2771 cm3 Polarizability 45.6051 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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