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164256743 molecular structure
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ethyl (2R,2'R,3R,5'R,15'S)-5'-(acetyloxy)-3-cyano-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-3-carboxylate

ChemBase ID: 200833
Molecular Formular: C26H35NO5
Molecular Mass: 441.5598
Monoisotopic Mass: 441.25152323
SMILES and InChIs

SMILES:
[C@@]12([C@@](O1)(C(=O)OCC)C#N)[C@@]1(C(C3C([C@@]4(C(=CC3)C[C@H](OC(=O)C)CC4)C)CC1)CC2)C
Canonical SMILES:
CCOC(=O)[C@]1(C#N)O[C@]21CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CC[C@H](C1)OC(=O)C
InChI:
InChI=1S/C26H35NO5/c1-5-30-22(29)25(15-27)26(32-25)13-10-21-19-7-6-17-14-18(31-16(2)28)8-11-23(17,3)20(19)9-12-24(21,26)4/h6,18-21H,5,7-14H2,1-4H3/t18-,19?,20?,21?,23+,24+,25+,26-/m1/s1
InChIKey:
PEDDBGCKUJLWLL-ZMBKQQLQSA-N

Cite this record

CBID:200833 http://www.chembase.cn/molecule-200833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R,2'R,3R,5'R,15'S)-5'-(acetyloxy)-3-cyano-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-3-carboxylate
IUPAC Traditional name
ethyl (2R,2'R,3R,5'R,15'S)-5'-(acetyloxy)-3-cyano-2',15'-dimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-7'-ene-3-carboxylate
PubChem SID
164256743
PubChem CID
16399726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7435832  LogD (pH = 7.4) 3.7435832 
Log P 3.7435832  Molar Refractivity 117.8309 cm3
Polarizability 46.822514 Å3 Polar Surface Area 85.62 Å2
Rotatable Bonds 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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