Found 5 results

Search term: MF = 'C_{33}H_{26}O_{13}'
ChemSpider 2D Image | Methyl 2-{[(1S,2S,12S)-2-acetoxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.0~1,10~.0~3,8~.0~13,18~]henicosa-3,5,7,13,15,17,20-heptaen-15-yl]carbonyl}-3,6-dihydroxybenzoate | C33H26O13

Methyl 2-{[(1S,2S,12S)-2-acetoxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3,5,7,13,15,17,20-heptaen-15-yl]carbonyl}-3,6-dihydroxybenzoate

  • Molecular FormulaC33H26O13
  • Average mass630.552 Da
  • Monoisotopic mass630.137329 Da
  • ChemSpider ID8207520

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-{[(1S,2S,12S)-2-Acétoxy-7,10,14,16-tétrahydroxy-5-méthyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]hénicosa-3,5,7,13,15,17,20-heptaén-15-yl]carbonyl}-3,6-dihydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(5aS,6S,13S)-6-(acetyloxy)-5,6,11,11a,12,13-hexahydro-1,3,10,11a-tetrahydroxy-8-methyl-11,12-dioxo-5a,13-etheno-5aH-benzo[4,5]cyclohepta[1,2-b]naphthalen-2-yl]carbonyl]-3,6-dihydroxy -, methyl ester [ACD/Index Name]
Methyl 2-{[(1S,2S,12S)-2-acetoxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3,5,7,13,15,17,20-heptaen-15-yl]carbonyl}-3,6-dihydroxybenzoate [ACD/IUPAC Name]
Methyl-2-{[(1S,2S,12S)-2-acetoxy-7,10,14,16-tetrahydroxy-5-methyl-9,11-dioxopentacyclo[10.7.2.01,10.03,8.013,18]henicosa-3,5,7,13,15,17,20-heptaen-15-yl]carbonyl}-3,6-dihydroxybenzoat [German] [ACD/IUPAC Name]
Acremonidin C

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

Density: 1.7±0.1 g/cm3
Boiling Point: 794.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 256.5±26.4 °C
Index of Refraction: 1.772
Molar Refractivity: 152.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.76
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 13861.64
ACD/KOC (pH 5.5): 30373.17
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 270.68
ACD/KOC (pH 7.4): 593.11
Polar Surface Area: 225 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 111.3±5.0 dyne/cm
Molar Volume: 366.6±5.0 cm3

Click to predict properties on the Chemicalize site


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