ChemSpider 2D Image | (1S,2S,6S)-2-[(3E)-5-(Formyloxy)-3-methyl-3-penten-1-yl]-6-{[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1-methyl-3-methylenecyclohexanecarboxylic acid | C31H48O5

(1S,2S,6S)-2-[(3E)-5-(Formyloxy)-3-methyl-3-penten-1-yl]-6-{[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1-methyl-3-methylenecyclohexanecarboxylic acid

  • Molecular FormulaC31H48O5
  • Average mass500.710 Da
  • Monoisotopic mass500.350189 Da
  • ChemSpider ID9539004

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,6S)-2-[(3E)-5-(Formyloxy)-3-methyl-3-penten-1-yl]-6-{[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-1-methyl-3-methylencyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,6S)-2-[(3E)-5-(Formyloxy)-3-methyl-3-penten-1-yl]-6-{[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-1-methyl-3-methylenecyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2S,6S)-2-[(3E)-5-(formyloxy)-3-méthyl-3-pentén-1-yl]-6-{[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-1-méthyl-3-méthylènecyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 6-[[(1R,4aR,6R,8aR)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2-[(3E)-5-(formyloxy)-3-methyl-3-penten-1-yl]-1-methyl-3-methylene-, (1S,2S,6S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480086/
Trichomycin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 185.7±25.0 °C
Index of Refraction: 1.534
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 22985.05
ACD/KOC (pH 5.5): 24974.66
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 361.47
ACD/KOC (pH 7.4): 392.76
Polar Surface Area: 84 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 461.1±5.0 cm3

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