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- Double-bond stereo
- 0 of 2 defined stereocentres

(13E,27E)-Lunarine

ChemSpider ID: 23328506
Molecular Formula: C₂₅H₃₁N₃O₄
Average mass: 437.531311 Da
Monoisotopic mass: 437.231445 Da
Systematic name

(13E,27E)-Lunarine
SMILES and InChIs

SMILES:

c1cc2c3cc1/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C34CCC(=O)CC4O2 Copied

Std. InChI:

InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9+ Copied

Std. InChIKey:

YIWJEBPTHXRHQF-JEGFTUTRSA-N Copied
Cite this record
CSID:23328506, http://www.chemspider.com/Chemical-Structure.23328506.html (accessed 08:08, May 25, 2013) Copied

Names and Identifiers

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(13E,27E)-lunarine

17,19-ethanediylidene-22H-benzofuro[3a,3-n][1,5,10]triazacycloeicosine-3,14,22-trione, 4,5,6,7,8,9,10,11,12,13,20a,21,23,24-tetradecahydro-, (1E,15E)-

lunarine [ACD/IUPAC Name]

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.109	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.98	ACD/LogD (pH 7.4):	-1.58
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	7	#H bond donors:	3
#Freely Rotating Bonds:	0	Polar Surface Area:	96.53 Å²
Index of Refraction:	1.61	Molar Refractivity:	121.45 cm³
Molar Volume:	349.882 cm³	Polarizability:	48.147 10^-24cm³
Surface Tension:	57.3919982910156 dyne/cm	Density:	1.251 g/cm³
Flash Point:	420.156 °C	Enthalpy of Vaporization:	112.255 kJ/mol
Boiling Point:	771.117 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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(13E,27E)-Lunarine

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