ChemSpider 2D Image | N-{(4R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxyethyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]pentanoyl}glycine | C29H45N3O5

N-{(4R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxyethyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]pentanoyl}glycine

  • Molecular FormulaC29H45N3O5
  • Average mass515.685 Da
  • Monoisotopic mass515.335938 Da
  • ChemSpider ID23248395

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

Glycine, N-[(4R)-4-[(4R,10aS,12aR)-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydro-4-hydroxy-8-(2-hydroxyethyl)-10a,12a-dimethylcyclopenta[5,6]naphth[1,2-f]indazol-1-yl]-1-oxopentyl]- [ACD/Index Name]
N-{(4R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxyethyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]pentanoyl}glycin [German] [ACD/IUPAC Name]
N-{(4R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxyethyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-yl]pentanoyl}glycine [ACD/IUPAC Name]
N-{(4R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxyéthyl)-10a,12a-diméthyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadécahydrocyclopenta[5,6]naphto[1,2-f]indazol-1-yl]pentanoyl}glycine [French] [ACD/IUPAC Name]
{(R)-4-[(4R,10aS,12aR)-4-Hydroxy-8-(2-hydroxy-ethyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,10,10a,10b,11,12,12a-hexadecahydro-7,8-diaza-dicyclopenta[a,h]phenanthren-1-yl]-pentanoylamino}-acetic acid
CHEMBL184982

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

Density: 1.4±0.1 g/cm3
Boiling Point: 747.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.0±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.08
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 371.0±7.0 cm3

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