ChemSpider 2D Image | metachromin S | C26H39NO3

metachromin S

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID23076805

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-[(3-methylbutyl)amino]-3-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethyl-3-cyclohexen-1-yl]-2-penten-1-yl]- [ACD/Index Name]
2-Hydroxy-5-[(3-methylbutyl)amino]-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethyl-3-cyclohexen-1-yl]-2-penten-1-yl}-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5-[(3-methylbutyl)amino]-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethyl-3-cyclohexen-1-yl]-2-penten-1-yl}-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5-[(3-méthylbutyl)amino]-3-{(2E)-3-méthyl-5-[(1R,2S)-1,2,3-triméthyl-3-cyclohexén-1-yl]-2-pentén-1-yl}-1,4-benzoquinone [French] [ACD/IUPAC Name]
metachromin S
1007858-94-7 [RN]
2-hydroxy-5-[(3-methylbutyl)amino]-3-{(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl}cyclohexa-2,5-diene-1,4-dione
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1<stereo>R</stereo>,2<stereo>S</stereo>)-1,2,3-tri methylcyclohex-3-en-1-yl]but-1-en-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge <ital>Spongia</ital> sp.SS-1 037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. ChEBI CHEBI:66695
      A sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-tri; methylcyclohex-3-en-1-yl]but-1-e n-1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1; 037 and exhibits moderate cytotoxicity agai nst L1210 murine leukemia and KB human epidermoid carcinoma cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66695
      A sesquiterpenoid that is 5-amino-2-hydroxy-3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 2-methyl-4-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]but-1-en- 1-yl group and one of the hydrogens attached to the nitrogen is replaced by a 3-methylbutyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and exhibits moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. ChEBI CHEBI:66695

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.4±6.0 kJ/mol
Flash Point: 273.4±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 964.53
ACD/KOC (pH 5.5): 1132.10
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 59.42
ACD/KOC (pH 7.4): 69.75
Polar Surface Area: 66 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 390.0±5.0 cm3

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