ChemSpider 2D Image | (1R)-3,4-Dideoxy-1-C-{(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-5-hydroxy-8,8,10a,12a-tetramethylhexadecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]ethyl}-3-isopropyl-1,2-O-iso propylidene-D-erythro-pentitol | C35H60O6

(1R)-3,4-Dideoxy-1-C-{(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-5-hydroxy-8,8,10a,12a-tetramethylhexadecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]ethyl}-3-isopropyl-1,2-O-iso propylidene-D-erythro-pentitol

  • Molecular FormulaC35H60O6
  • Average mass576.847 Da
  • Monoisotopic mass576.438965 Da
  • ChemSpider ID8873748

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R)-3,4-Dideoxy-1-C-{(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-5-hydroxy-8,8,10a,12a-tetramethylhexadecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]ethyl}-3-isopropyl-1,2-O-iso propylidene-D-erythro-pentitol [ACD/IUPAC Name]
(1R)-3,4-Didesoxy-1-C-{(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-5-hydroxy-8,8,10a,12a-tetramethylhexadecahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]ethyl}-3-isopropyl-1,2-O-is opropyliden-D-erythro-pentitol [German] [ACD/IUPAC Name]
(1R)-3,4-Didésoxy-1-C-{(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-5-hydroxy-8,8,10a,12a-tétraméthylhexadécahydro-1H-cyclopenta[7,8]phénanthro[2,3-d][1,3]dioxol-1-yl]éthyl}-3-isopropyl-1,2-O-is opropylidène-D-érythro-pentitol [French] [ACD/IUPAC Name]
D-erythro-Pentitol, 3,4-dideoxy-1-C-[(1S)-1-[(1R,3aS,3bS,5R,5aS,6aS,9aR,10aR,10bS,12aS)-hexadecahydro-5-hydroxy-8,8,10a,12a-tetramethyl-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-yl]ethyl]-3-(1- methylethyl)-1,2-O-(1-methylethylidene)-, (1R)- [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: 628.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 333.8±31.5 °C
Index of Refraction: 1.507
Molar Refractivity: 161.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31410.76
ACD/KOC (pH 5.5): 57622.61
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31410.76
ACD/KOC (pH 7.4): 57622.61
Polar Surface Area: 77 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 542.7±3.0 cm3

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