ChemSpider 2D Image | 3-[(1Z,6Z,12Z,17Z,23S,24R)-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-1,3(28),4 ,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid | C41H42N4O8

3-[(1Z,6Z,12Z,17Z,23S,24R)-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-1,3(28),4 ,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid

  • Molecular FormulaC41H42N4O8
  • Average mass718.794 Da
  • Monoisotopic mass718.300293 Da
  • ChemSpider ID21106402

  • 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-[(1Z,6Z,12Z,17Z,23S,24R)-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-1,3(28),4 ,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid [ACD/IUPAC Name]
3-[(1Z,6Z,12Z,17Z,23S,24R)-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-1,3(28),4 ,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1Z,6Z,12Z,17Z,23S,24R)-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-1,3 
(28),4,6,8,10,12,14,16(26),17,19,21-dodécaén-9-yl]propanoïque [French] [ACD/IUPAC Name]
(2R,2(1)S)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-17-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13-propanoic acid
(4S,4aR)-18-ethenyl-4,4a-dihydro-3,4-bis(methoxycarbonyl)-4a,8,14,19-tetramethyl-23H,25H-benzo[b]porphine-9,13-dipropanoic acid 9-methyl ester
[129497-78-5] [RN]
3-[(1Z,6Z,12Z,17Z,23S,24R)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1(3,6).1(8,11).113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21-dodecaen-9-yl]propanoic acid
DJ2062500
Verteporfin [Wiki]
Visudyne |
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      The 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. ChEBI CHEBI:60775
      The 2<smallsup>1</smallsup>,2<smallsup>2</smallsup>,17-trimethyl ester of (2<stereo>R</stereo>,2<smallsup>1</smallsup><stereo>S</stereo>)-2<smallsup>1</smallsup>,2<smallsup>2</smallsup>-dicarboxy-8-et henyl-2,7,12,18-tetramethyl-2,2<smallsup>1</smallsup>-dihydrobenzo[<ital>b</ital>]porphyrin-13,17-dipropanoic acid. ChEBI CHEBI:60775

    • Bio Activity:

      Cell Biology Tocris Bioscience 5305
      Hippo/Yap signaling Tocris Bioscience 5305
      Signal Transduction Tocris Bioscience 5305
      Transcription Factors Tocris Bioscience 5305
      YAP inhibitor Tocris Bioscience 5305
      YAP inhibitor; disrupts YAP-TEAD interactions. Enhances trypsin cleavage of YAP (EC50 = 100 nM). Inhibits growth and proliferation of retinoblastoma cells. Also suppresses cancer stem cell properties in vitro. Suppresses YAP-induced liver overgrowth in mice. Tocris Bioscience 5305

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 1143.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.7±3.0 kJ/mol
Flash Point: 645.3±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 188.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 7.20
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: 74.7±0.5 10-24cm3
Surface Tension: 69.2±5.0 dyne/cm
Molar Volume: 528.9±5.0 cm3

Click to predict properties on the Chemicalize site


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