ChemSpider 2D Image | 1-[(3S,3'S,5R,5'S,10S,13S,14S,17S)-3-Hydroxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-1,2,3,4,4',5,5',6,7,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-y l]-1-propanone (non-preferred name) | C29H46O5

1-[(3S,3'S,5R,5'S,10S,13S,14S,17S)-3-Hydroxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-1,2,3,4,4',5,5',6,7,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-y l]-1-propanone (non-preferred name)

  • Molecular FormulaC29H46O5
  • Average mass474.672 Da
  • Monoisotopic mass474.334534 Da
  • ChemSpider ID57641890

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-[(3S,3'S,5R,5'S,10S,13S,14S,17S)-3-Hydroxy-4,4-bis(hydroxymethyl)-3',10,13,14-tetramethyl-1,2,3,4,4',5,5',6,7,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-y l]-1-propanone (non-preferred name) [ACD/IUPAC Name]
(23S)-17[α],23-epoxy-3[β],28,29-trihydroxy-27-norlanost-8-en-24-one
78161-22-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 195.5±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 740.25
ACD/KOC (pH 5.5): 3940.06
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 740.25
ACD/KOC (pH 7.4): 3940.06
Polar Surface Area: 87 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 401.5±5.0 cm3

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