751-01-9|14-Cinnamoyloxycodeinone|14-cinnamoyloxycodeinone|(1S,5R,13R,17S)-10-me...

2D 3D Down Zoom

(1S,5R,13R,17S)-10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-17-yl (2E)-3-phenylprop-2-enoate: ChemBase ID: 125176; Molecular Formular: C27H25NO5; Molecular Mass: 443.4911; Monoisotopic Mass: 443.17327291
SMILES and InChIs

SMILES:
CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1Cc1c3c(c(cc1)OC)O4)OC(=O)/C=C/c1ccccc1
Canonical SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@]4(C=CC1=O)OC(=O)/C=C/c1ccccc1)C
InChI:
InChI=1S/C27H25NO5/c1-28-15-14-26-23-18-9-10-20(31-2)24(23)32-25(26)19(29)12-13-27(26,21(28)16-18)33-22(30)11-8-17-6-4-3-5-7-17/h3-13,21,25H,14-16H2,1-2H3/b11-8+/t21-,25+,26+,27-/m1/s1
InChIKey:
BWZTYCFJIMYOHI-JKGZCERPSA-N
Cite this record CBID:125176 http://www.chembase.cn/molecule-125176.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

(1S,5R,13R,17S)-10-methoxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-17-yl (2E)-3-phenylprop-2-enoate

IUPAC Traditional name

14-cinnamoyloxycodeinone

Synonyms

14-Cinnamoyloxycodeinone

CAS Number

751-01-9

PubChem SID

162219526

PubChem CID

6438241

Chemspider ID

4942728

Wikipedia Title

14-Cinnamoyloxycodeinone

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Wikipedia	14-Cinnamoyloxycodeinone
PubChem	6438241

Data Source

Data ID

Price

Data Source	Data ID
Wikipedia	14-Cinnamoyloxycodeinone
PubChem	6438241

CALCULATED PROPERTIES

JChem

Acid pKa	18.190796	H Acceptors	5
H Donor	0	LogD (pH = 5.5)	2.1486542
LogD (pH = 7.4)	3.8183668	Log P	4.222487
Molar Refractivity	124.5488 cm³	Polarizability	47.932297 Å³
Polar Surface Area	65.07 Å²	Rotatable Bonds	5
Lipinski's Rule of Five	true