ChemSpider 2D Image | 3-[(2Z,6Z,11Z,17Z,23R,24S)-22,23-Bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-14-vinyl-25,26,27,28-tetraazahexacyclo[16.6.1.1~3,6~.1~8,11~.1~13,16~.0~19,24~]octacosa-1(25),2,4
,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]propanoic acid | C41H42N4O8

3-[(2Z,6Z,11Z,17Z,23R,24S)-22,23-Bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-14-vinyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4 ,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]propanoic acid

  • Molecular FormulaC41H42N4O8
  • Average mass718.794 Da
  • Monoisotopic mass718.300293 Da
  • ChemSpider ID34986272
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-[(2Z,6Z,11Z,17Z,23R,24S)-22,23-Bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-14-vinyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4 ,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]propanoic acid [ACD/IUPAC Name]
3-[(2Z,6Z,11Z,17Z,23R,24S)-22,23-Bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-14-vinyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4 ,6,8(27),9,11,13,15,17,19,21-dodecaen-9-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(2Z,6Z,11Z,17Z,23R,24S)-22,23-bis(méthoxycarbonyl)-5-(3-méthoxy-3-oxopropyl)-4,10,15,24-tétraméthyl-14-vinyl-25,26,27,28-tétraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(2 
5),2,4,6,8(27),9,11,13,15,17,19,21-dodécaén-9-yl]propanoïque [French] [ACD/IUPAC Name]
(±)-trans-3,4-Dicarboxy-4,4a-dihydro-4a,8,14,19-tetramethyl-18-vinyl-23H,25H-benzo(b)porphine-9,13-dipropionic acid, 3,4,9-trimethyl ester mixture with (±)-trans-3,4-dicarboxy-4,4a-dihydro-4a,8,14,19-tetramethyl-18-vinyl-23H,25H-benzo(b)porphine-9,13-dipropionic acid, 3,4,13-trimethyl ester23H,25H-Benzo(b)porphine-9,13-dipropanoic acid, 18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-, monomethyl ester, trans-
129497-78-5 [RN]
CL 318,952
UNII-0X9PA28K43
UNII-WU713D62N9
VERTEPORFIN C ISOMER

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1063.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.1±3.0 kJ/mol
Flash Point: 596.7±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 191.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 7.08
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 174 Å2
Polarizability: 76.0±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 529.3±5.0 cm3

Click to predict properties on the Chemicalize site






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