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164266156 molecular structure
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N-[(10S)-14-(hexylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

ChemBase ID: 210246
Molecular Formular: C27H36N2O5
Molecular Mass: 468.58514
Monoisotopic Mass: 468.26242226
SMILES and InChIs

SMILES:
c12c(cc(=O)c(cc2)NCCCCCC)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
Canonical SMILES:
CCCCCCNc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C
InChI:
InChI=1S/C27H36N2O5/c1-6-7-8-9-14-28-22-13-11-19-20(16-23(22)31)21(29-17(2)30)12-10-18-15-24(32-3)26(33-4)27(34-5)25(18)19/h11,13,15-16,21H,6-10,12,14H2,1-5H3,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKey:
AVDNEOWVELSMPW-NRFANRHFSA-N

Cite this record

CBID:210246 http://www.chembase.cn/molecule-210246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(10S)-14-(hexylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
IUPAC Traditional name
N-[(10S)-14-(hexylamino)-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
PubChem SID
164266156
PubChem CID
16403200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.173963  H Acceptors
H Donor LogD (pH = 5.5) 3.34274 
LogD (pH = 7.4) 3.3574069  Log P 3.357597 
Molar Refractivity 136.1321 cm3 Polarizability 51.33882 Å3
Polar Surface Area 85.89 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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