ChemSpider 2D Image | N-Acetyl-S-({(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenyl}methyl)-L-cysteine | C25H41NO5S

N-Acetyl-S-({(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenyl}methyl)-L-cysteine

  • Molecular FormulaC25H41NO5S
  • Average mass467.662 Da
  • Monoisotopic mass467.270538 Da
  • ChemSpider ID28285004

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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L-Cysteine, N-acetyl-S-[[(1R,2S,3S,4aS,8aS)-decahydro-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methyl-2,4-pentadien-1-yl]-2-naphthalenyl]methyl]- [ACD/Index Name]
N-Acétyl-S-({(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-triméthyl-1-[(2E)-3-méthyl-2,4-pentadién-1-yl]décahydro-2-naphtalényl}méthyl)-L-cystéine [French] [ACD/IUPAC Name]
N-Acetyl-S-({(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalenyl}methyl)-L-cysteine [ACD/IUPAC Name]
N-Acetyl-S-({(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methyl-2,4-pentadien-1-yl]decahydro-2-naphthalinyl}methyl)-L-cystein [German] [ACD/IUPAC Name]
(2R)-3-[[(1R,2S,3S,4aS,8aS)-2,3-dihydroxy-5,5,8a-trimethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]methylsulfanyl]-2-acetamidopropanoic acid
956507-17-8 [RN]
cyslabdan
E'Cyslabdan'

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

Density: 1.1±0.1 g/cm3
Boiling Point: 644.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 18.80
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 132 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 414.6±3.0 cm3

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