ChemSpider 2D Image | (1R)-3,4-Dideoxy-1,2-O-ethylidene-3,4,4-trimethyl-1-C-{(1S)-1-[(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]ethyl}-L-threo-pentitol | C36H60O7

(1R)-3,4-Dideoxy-1,2-O-ethylidene-3,4,4-trimethyl-1-C-{(1S)-1-[(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]ethyl}-L-threo-pentitol

  • Molecular FormulaC36H60O7
  • Average mass604.857 Da
  • Monoisotopic mass604.433899 Da
  • ChemSpider ID8591642

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1R)-3,4-Dideoxy-1,2-O-ethylidene-3,4,4-trimethyl-1-C-{(1S)-1-[(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]ethyl}-L-threo-pentitol [ACD/IUPAC Name]
L-threo-Pentitol, 3,4-dideoxy-1,2-O-ethylidene-1-C-[(1S)-1-[(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]ethyl]-3,4,4-trimethyl-, (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: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±6.0 kJ/mol
Flash Point: 344.3±31.5 °C
Index of Refraction: 1.544
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11846.13
ACD/KOC (pH 5.5): 28671.78
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11846.13
ACD/KOC (pH 7.4): 28671.78
Polar Surface Area: 76 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 526.7±5.0 cm3

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