ChemSpider 2D Image | Methyl (3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-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]naphthalene-4-carboxylate | C31H50O4

Methyl (3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-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]naphthalene-4-carboxylate

  • Molecular FormulaC31H50O4
  • Average mass486.726 Da
  • Monoisotopic mass486.370911 Da
  • ChemSpider ID28424484

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-3,11-Dihydroxy-4,6a,10,10,13a,15b-hexaméthyl-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]naphta lène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-4-carboxylic acid, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-, methyl ester, (3S,4R,4aR ,6aS,9aR,11R,13aR,13bS,15aS,15bR)- [ACD/Index Name]
Methyl (3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-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]naphthalene-4-carboxylate [ACD/IUPAC Name]
Methyl-(3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-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]naphthalin-4-carboxylat [German] [ACD/IUPAC Name]
[56218-46-3] [RN]
56218-46-3 [RN]
Methyl lycernuate A
Methyllycerniat-A
MFCD20260740

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 565.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.6±6.0 kJ/mol
    Flash Point: 172.7±23.6 °C
    Index of Refraction: 1.552
    Molar Refractivity: 139.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.93
    ACD/LogD (pH 5.5): 7.61
    ACD/BCF (pH 5.5): 355892.34
    ACD/KOC (pH 5.5): 327496.63
    ACD/LogD (pH 7.4): 7.61
    ACD/BCF (pH 7.4): 355892.34
    ACD/KOC (pH 7.4): 327496.63
    Polar Surface Area: 67 Å2
    Polarizability: 55.5±0.5 10-24cm3
    Surface Tension: 45.5±5.0 dyne/cm
    Molar Volume: 437.8±5.0 cm3

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