ChemSpider 2D Image | (4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate | C27H42O4

(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate

  • Molecular FormulaC27H42O4
  • Average mass430.620 Da
  • Monoisotopic mass430.308319 Da
  • ChemSpider ID28525783

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl acetate [ACD/IUPAC Name]
(4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-Acetyl-9-hydroxy-1,1,4a,6a,10b-pentamethyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadecahydro-6-chrysenyl-acetat [German] [ACD/IUPAC Name]
Acétate de (4aS,4bR,6S,6aR,9S,10aS,10bR,12aS)-8-acétyl-9-hydroxy-1,1,4a,6a,10b-pentaméthyl-1,2,3,4,4a,4b,5,6,6a,9,10,10a,10b,11,12,12a-hexadécahydro-6-chrysényle [French] [ACD/IUPAC Name]
Ethanone, 1-[(3S,4aS,4bR,6aS,10aS,10bR,12S,12aR)-12-(acetyloxy)-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-hydroxy-4b,7,7,10a,12a-pentamethyl-2-chrysenyl]- [ACD/Index Name]
flabelliferin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.0±6.0 kJ/mol
Flash Point: 162.7±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 122.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 31962.07
ACD/KOC (pH 5.5): 58344.74
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 31962.03
ACD/KOC (pH 7.4): 58344.68
Polar Surface Area: 64 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 390.7±5.0 cm3

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