ChemSpider 2D Image | (2S,3R,4R,5S)-2-Cyclopentyl-5-[(1R,6aS,9aR,10aR,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dioxolan]-1-yl]-3,4-hexanediol | C35H58O6

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

  • Molecular FormulaC35H58O6
  • Average mass574.831 Da
  • Monoisotopic mass574.423340 Da
  • ChemSpider ID8873710

  • defined stereocentres - 9 of 13 defined stereocentres

More details:

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

(2S,3R,4R,5S)-2-Cyclopentyl-5-[(1R,6aS,9aR,10aR,12aS)-8,8,10a,12a-tetramethylhexadecahydrospiro[cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxole-5,2'-[1,3]dioxolan]-1-yl]-3,4-hexanediol [ACD/IUPAC Name]
3,4-Hexanediol, 2-cyclopentyl-5-[(1R,6aS,9aR,10aR,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]-, (2S,3R,4R,5S)- [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: 659.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 352.9±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17210.31
ACD/KOC (pH 5.5): 37459.72
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17210.31
ACD/KOC (pH 7.4): 37459.72
Polar Surface Area: 77 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 495.6±5.0 cm3

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