ChemSpider 2D Image | Janthitrem B | C37H47NO5

Janthitrem B

  • Molecular FormulaC37H47NO5
  • Average mass585.773 Da
  • Monoisotopic mass585.345398 Da
  • ChemSpider ID137476

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclo penta[1,2-f]indol-3,4b,9-triol [German] [ACD/IUPAC Name]
(2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-2-Isopropenyl-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bH-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclo penta[1,2-f]indole-3,4b,9-triol [ACD/IUPAC Name]
(2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-2-Isopropényl-10,10,12,12,15b,15c-hexaméthyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadécahydro-4bH-chroméno[5',6':6,7]indéno[1,2-b]pyrano[4',3':3,4]cyclo penta[1,2-f]indole-3,4b,9-triol [French] [ACD/IUPAC Name]
4bH-1-Benzopyrano[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopent[1,2-f]indole-3,4b,9-triol, 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethe nyl)-, (2R,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)- [ACD/Index Name]
73561-90-7 [RN]
Janthitrem B
(2S,3R,6S,8R,9R,12S,15S,21S,22R)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol
4bH-1-Benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol, 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 415.4±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14275.99
ACD/KOC (pH 5.5): 32768.36
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14275.98
ACD/KOC (pH 7.4): 32768.33
Polar Surface Area: 95 Å2
Polarizability: 66.3±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 450.9±5.0 cm3

Click to predict properties on the Chemicalize site


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