ChemSpider 2D Image | (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate | C32H52O3

(3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate

  • Molecular FormulaC32H52O3
  • Average mass484.754 Da
  • Monoisotopic mass484.391632 Da
  • ChemSpider ID28424477

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthale n-3-yl acetate [ACD/IUPAC Name]
(3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-11-Hydroxy-4,4,6a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthali n-3-yl-acetat [German] [ACD/IUPAC Name]
1260-05-5 [RN]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15a S,15bR)- [ACD/Index Name]
Acétate de (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-11-hydroxy-4,4,6a,10,10,13a,15b-heptaméthyl-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a ]naphtalén-3-yle [French] [ACD/IUPAC Name]
[1260-05-5] [RN]
MFCD20274879
Phlegmanol C

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 543.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.4±6.0 kJ/mol
    Flash Point: 196.5±22.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 143.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 9.99
    ACD/LogD (pH 5.5): 9.39
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 3071132.00
    ACD/LogD (pH 7.4): 9.39
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 3071132.00
    Polar Surface Area: 47 Å2
    Polarizability: 56.7±0.5 10-24cm3
    Surface Tension: 41.7±5.0 dyne/cm
    Molar Volume: 456.6±5.0 cm3

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