-
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
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
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
4
|
H Donor
|
0
|
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
|
5
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent