ChemSpider 2D Image | Methyl N-{(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetoxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanoyl}glycinate | C34H53NO11

Methyl N-{(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetoxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanoyl}glycinate

  • Molecular FormulaC34H53NO11
  • Average mass651.785 Da
  • Monoisotopic mass651.361877 Da
  • ChemSpider ID23328926

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Glycine, N-[(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(acetyloxy)hexadecahydro-6',6',10,13-tetramethylspiro[3H-cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]-1-oxopentyl]-, methyl es ter [ACD/Index Name]
Methyl N-{(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetoxy-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanoyl}glycinate [ACD/IUPAC Name]
glycine, N-[(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(acetyloxy)hexadecahydro-6',6',10,13-tetramethylspiro[3H-cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]-1-oxopentyl]-, methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444498/
methyl N-{(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(acetyloxy)-6',6',10,13-tetramethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-[1,2,4,5]tetroxan]-17-yl]pentanoyl}glycinate
N-(Methoxycarbonylethyl)-7α,12α-diacetoxy-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: 672.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 165.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1854.31
ACD/KOC (pH 5.5): 7602.60
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1854.31
ACD/KOC (pH 7.4): 7602.60
Polar Surface Area: 145 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 532.4±5.0 cm3

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