ChemSpider 2D Image | tryptoquivaline | C29H30N4O7

tryptoquivaline

  • Molecular FormulaC29H30N4O7
  • Average mass546.571 Da
  • Monoisotopic mass546.211426 Da
  • ChemSpider ID97176

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1-{3-[(2S,4R,9a'S)-1'-Hydroxy-2',2'-dimethyl-3',5-dioxo-1',2',3',4,5,9a'-hexahydro-3H-spiro[furan-2,9'-imidazo[1,2-a]indol]-4-yl]-4-oxo-3,4-dihydro-2-quinazolinyl}-2-methylpropyl acetate [ACD/IUPAC Name]
55387-45-6 [RN]
Spiro(furan-2(5H),9'-(9H)imidazo(1,2-a)indole)-3',5(2'H)-dione, 4-(2-((1S)-1-(acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethyl-, (2S,4R,9'aS)-
Spiro[furan-2(5H),9'-[9H]imidazo[1,2-a]indole]-3',5(2'H)-dione, 4-[2-[(1S)-1-(acetyloxy)-2-methylpropyl]-4-oxo-3(4H)-quinazolinyl]-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethyl-, (2S,4R,9a'S)- [ACD/Index Name]
tryptoquivaline
(1S)-1-{3-[(4'R,9S,9AS)-1-HYDROXY-2,2-DIMETHYL-3,5'-DIOXO-1,2,3,9A-TETRAHYDROSPIRO[IMIDAZOLIDINO[1,2-A]INDOLE-9,2'-OXOLANE]-4'-YL]-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL}-2-METHYLPROPYL ACETATE
(1S)-1-{3-[(4'R,9S,9AS)-1-HYDROXY-2,2-DIMETHYL-3,5'-DIOXO-9AH-SPIRO[IMIDAZOLIDINO[1,2-A]INDOLE-9,2'-OXOLANE]-4'-YL]-4-OXOQUINAZOLIN-2-YL}-2-METHYLPROPYL ACETATE
(9'R-(9' α(4S*(R*)),9'a β))-4-(2-(1-(acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro(furan-2(5H),9'-(9H)imidazo(1,2-a) indole)-3',5(2'H)-dione
(9'R-(9'α(4S*(R*)),9'abeta))-4-(2-(1-(Acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro(furan-2(5H),9'-(9H)imidazo(1,2-a) indole)-3',5(2'H)-dione
(9'R-(9'α(4S*(R*)),9'abeta))-4-(2-(1-(Acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethylspiro(furan-2(5H),9'-(9H)imidazo(1,2-a) indole)-3',5(2'H)-dioneSpiro(furan-2(5H),9'-(9H)imidazo(1,2-a)indole)-3',5(2'H)-dione, 4-(2-((1S)-1-(acetyloxy)-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-1',3,4,9'a-tetrahydro-1'-hydroxy-2',2'-dimethyl-, (2S,4R,9'aS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CW5S8OP3VO [DBID]
UNII:CW5S8OP3VO [DBID]
UNII-CW5S8OP3VO [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 783.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 427.4±35.7 °C
Index of Refraction: 1.699
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 125.99
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.97
ACD/KOC (pH 7.4): 124.71
Polar Surface Area: 129 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 370.4±7.0 cm3

Click to predict properties on the Chemicalize site


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