ChemSpider 2D Image | (5bS,11R,11aR,12S,13R,13aR)-13a-[1-(acetyloxy)ethyl]-8-hydroxy-5b,9,11a-trimethyl-8-(4-methylpent-3-en-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate | C37H54O10

(5bS,11R,11aR,12S,13R,13aR)-13a-[1-(acetyloxy)ethyl]-8-hydroxy-5b,9,11a-trimethyl-8-(4-methylpent-3-en-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate

  • Molecular FormulaC37H54O10
  • Average mass658.819 Da
  • Monoisotopic mass658.371704 Da
  • ChemSpider ID23244876

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(5bS,11R,11aR,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-8-hydroxy-5b,9,11a-trimethyl-8-(4-methyl-3-penten-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepin-11,12,13-tri yl-triacetat [German] [ACD/IUPAC Name]
(5bS,11R,11aR,12S,13R,13aR)-13a-[(1R)-1-Acetoxyethyl]-8-hydroxy-5b,9,11a-trimethyl-8-(4-methyl-3-penten-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-tr iyl triacetate [ACD/IUPAC Name]
(5bS,11R,11aR,12S,13R,13aR)-13a-[1-(acetyloxy)ethyl]-8-hydroxy-5b,9,11a-trimethyl-8-(4-methylpent-3-en-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydrophenanthro[2,1-c]oxepine-11,12,13-triyl triacetate
Phenanthro[2,1-c]oxepin-8,11,12,13-tetrol, 13a-[(1R)-1-(acetyloxy)ethyl]-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydro-5b,9,11a-trimethyl-8-(4-methyl-3-penten-1-yl)-, 11,12,13-triacetate, (5b S,11R,11aR,12S,13R,13aR)- [ACD/Index Name]
phenanthro[2,1-c]oxepin-8,11,12,13-tetrol, 13a-[1-(acetyloxy)ethyl]-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tetradecahydro-5b,9,11a-trimethyl-8-(4-methyl-3-penten-1-yl)-, 11,12,13-triacetate, (5bS,11R,11aR,12S,13R,13aR)-
Triacétate de (5bS,11R,11aR,12S,13R,13aR)-13a-[(1R)-1-acétoxyéthyl]-8-hydroxy-5b,9,11a-triméthyl-8-(4-méthyl-3-pentén-1-yl)-1,3,5a,5b,6,7,7a,8,11,11a,11b,12,13,13a-tétradécahydrophénanthro[2,1-c]oxépi ne-11,12,13-triyle [French] [ACD/IUPAC Name]
Aceticacid(R)-1-[(4R,4aR,5S,6R,6aR,11bS)-4,5,6-triacetoxy--hydroxy-2,4a,11b-trimethyl-1-(4-methyl-pent-3-enyl)-1,2,3,4,4a,4b,5,6,9,11a,11b,12,13,13a-tetradecahydro-8-oxa-cyclohepta[a]phenanthren-6a-yl]-ethyl ester
CHEMBL368429

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

Density: 1.2±0.1 g/cm3
Boiling Point: 668.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.4±6.0 kJ/mol
Flash Point: 193.9±25.0 °C
Index of Refraction: 1.542
Molar Refractivity: 175.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 95256.73
ACD/KOC (pH 5.5): 127488.95
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 95256.73
ACD/KOC (pH 7.4): 127488.95
Polar Surface Area: 135 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 556.3±5.0 cm3

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