ChemSpider 2D Image | (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-6,2'-[1,3]dioxolan]-3-yl acetate | C33H56O6

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-6,2'-[1,3]dioxolan]-3-yl acetate

  • Molecular FormulaC33H56O6
  • Average mass548.794 Da
  • Monoisotopic mass548.407715 Da
  • ChemSpider ID9061394

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-10,13-dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-6,2'-[1,3]dioxolan]-3-yl acetate [ACD/IUPAC Name]
3,4-Heptanediol, 2-[(3S,8S,9S,10R,13S,14S,17R)-3-(acetyloxy)hexadecahydro-10,13-dimethylspiro[6H-cyclopenta[a]phenanthrene-6,2'-[1,3]dioxolan]-17-yl]-5-ethyl-6-methyl-, (2S,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: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 189.1±25.0 °C
Index of Refraction: 1.535
Molar Refractivity: 152.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23926.78
ACD/KOC (pH 5.5): 47423.22
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23926.78
ACD/KOC (pH 7.4): 47423.22
Polar Surface Area: 85 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 490.9±5.0 cm3

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