ChemSpider 2D Image | (1S)-1,2-Anhydro-4,5-dideoxy-1-{2-[(2S)-tetrahydro-2H-pyran-2-yloxy]-2-propanyl}-4-[(1R,3aS,3bS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]d ioxole-5,2'-[1,3]dioxolan]-1-yl]-D-arabinitol | C37H60O8

(1S)-1,2-Anhydro-4,5-dideoxy-1-{2-[(2S)-tetrahydro-2H-pyran-2-yloxy]-2-propanyl}-4-[(1R,3aS,3bS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]d ioxole-5,2'-[1,3]dioxolan]-1-yl]-D-arabinitol

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID8874586

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1S)-1,2-Anhydro-4,5-dideoxy-1-{2-[(2S)-tetrahydro-2H-pyran-2-yloxy]-2-propanyl}-4-[(1R,3aS,3bS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]d ioxole-5,2'-[1,3]dioxolan]-1-yl]-D-arabinitol [ACD/IUPAC Name]
D-glycero-D-galacto-Heptitol, 3,4-anhydro-1,6,7-trideoxy-6-[(1R,3aS,3bS,6aS,9aR,10aR,10bS,12aS)-hexadecahydro-8,8,10a,12a-tetramethylspiro[5H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dio xolan]-1-yl]-2-C-methyl-2-O-[(2S)-tetrahydro-2H-pyran-2-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 170.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8963.01
ACD/KOC (pH 5.5): 23483.16
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8963.01
ACD/KOC (pH 7.4): 23483.16
Polar Surface Area: 88 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 529.8±5.0 cm3

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