ChemSpider 2D Image | (2S,3S,4R,5S)-3-Isopropyl-5-[(1R,3aS,3bS,5aS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dioxolan]-1-yl]-2,4-hexanediol | C33H56O6

(2S,3S,4R,5S)-3-Isopropyl-5-[(1R,3aS,3bS,5aS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dioxolan]-1-yl]-2,4-hexanediol

  • Molecular FormulaC33H56O6
  • Average mass548.794 Da
  • Monoisotopic mass548.407715 Da
  • ChemSpider ID9246834

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S,3S,4R,5S)-3-Isopropyl-5-[(1R,3aS,3bS,5aS,6aS,9aR,10aR,10bS,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dioxolan]-1-yl]-2,4-hexanediol [ACD/IUPAC Name]
2,4-Hexanediol, 5-[(1R,3aS,3bS,5aS,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]dioxolan]-1-yl]-3-(1-methylethyl)-, (2S, 3S,4R,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 336.9±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8751.22
ACD/KOC (pH 5.5): 23084.62
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8751.22
ACD/KOC (pH 7.4): 23084.62
Polar Surface Area: 77 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 482.3±5.0 cm3

Click to predict properties on the Chemicalize site


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