ChemSpider 2D Image | (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanamide | C27H45NO7

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanamide

  • Molecular FormulaC27H45NO7
  • Average mass495.649 Da
  • Monoisotopic mass495.319611 Da
  • ChemSpider ID23328971

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanamide [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxane]-17-butanamide, hexadecahydro-7,12-dihydroxy-γ,6',6',10,13-pentamethyl-, (γR,5R,7R,8R,9S,10S,12S,13R,14S,17R)- [ACD/Index Name]
7α,12α-Dihydroxy-5β-cholan-24-amide-3-spiro-6'-(3',3'-dimethyl-1',2',4',5'-tetraoxacyclohexane)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 328.8±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.86
ACD/KOC (pH 5.5): 905.34
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.86
ACD/KOC (pH 7.4): 905.34
Polar Surface Area: 120 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 402.4±5.0 cm3

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