ChemSpider 2D Image | 6-hydroxythionuphlutine B | C30H42N2O3S

6-hydroxythionuphlutine B

  • Molecular FormulaC30H42N2O3S
  • Average mass510.731 Da
  • Monoisotopic mass510.291626 Da
  • ChemSpider ID10390674

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3R,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-dimethyldodecahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizin]-4-ol [ACD/IUPAC Name]
(3R,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-dimethyldodecahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizin]-4-ol [German] [ACD/IUPAC Name]
(3R,4'S,6S,6''S,9R,9''R,9aS,9a''S)-6,6''-Di(3-furyl)-9,9''-diméthyldodécahydro-2H,2''H-dispiro[quinolizine-3,2'-thiophene-4',3''-quinolizin]-4-ol [French] [ACD/IUPAC Name]
6-hydroxythionuphlutine B
Dispiro[2H-quinolizine-3(4H),2'(3'H)-thiophene-4'(5'H),3''(4''H)-[2H]quinolizin]-4-ol, 6,6''-di-3-furanyldodecahydro-9,9''-dimethyl-, (3R,4'S,6S,6''S,9R,9''R,9aS,9a''S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 145.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.30
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 44.40
ACD/KOC (pH 7.4): 109.40
Polar Surface Area: 78 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 407.2±5.0 cm3

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