ChemSpider 2D Image | Ethyl [(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.1~1,8~.0~3,7~.0~11,26~.0~14,23~.0~16,20~]hexacosa-16(20),22-dien-17-yl]acet ate | C31H36O10

Ethyl [(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.011,26.014,23.016,20]hexacosa-16(20),22-dien-17-yl]acet ate

  • Molecular FormulaC31H36O10
  • Average mass568.612 Da
  • Monoisotopic mass568.230835 Da
  • ChemSpider ID20568104

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-Pentaméthyl-5,10,21,24-tétraoxo-2,6,18,25-tétraoxaheptacyclo[12.10.1.11,8.03,7.011,26.014,23.016,20]hexacosa-16(20),22-dién-17-yl]acétate d' éthyle [French] [ACD/IUPAC Name]
2H,8H-7a,14a-Epoxy-3,10,15-trioxaazuleno[6',5':5,6]cyclooct[1,2,3-cd]-as-indacene-9-acetic acid, 1,3a,3b,4,5,5a,6,7,9,11,12,14,14b,15a-tetradecahydro-1,4,5a,11,11-pentamethyl-2,5,12,14-tetraoxo-, ethy l ester, (1S,3aR,3bS,4S,5aS,7aS,9R,14aS,14bS,15aR)- [ACD/Index Name]
2H,8H-7a,14a-epoxy-3,10,15-trioxaazuleno[6',5':5,6]cyclooct[1,2,3-cd]-as-indacene-9-acetic acid, 1,3a,3b,4,5,5a,6,7,9,11,12,14,14b,15a-tetradecahydro-1,4,5a,11,11-pentamethyl-2,5,12,14-tetraoxo-, ethyl ester, (1S,3aR,3bS,4S,5aS,7aS,9R,14aS,14bS,15aR)-
ethyl [(1S,3aR,3bS,4S,5aS,7aS,9R,14aS,14bS,15aR)-1,4,5a,11,11-pentamethyl-2,5,12,14-tetraoxo-1,3a,3b,4,5,5a,6,7,9,11,12,14,14b,15a-tetradecahydro-2H,8H-7a,14a-epoxy-3,10,15-trioxaazuleno[6',5':5,6]cycloocta[1,2,3-cd]-as-indacen-9-yl]acetate
Ethyl [(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.011,26.014,23.016,20]hexacosa-16(20),22-dien-17-yl]acet
 ate [ACD/IUPAC Name]
Ethyl-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.011,26.014,23.016,20]hexacosa-16(20),22-dien-17-yl]acet
 at [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL387967/
rubriflorin C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 758.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 317.4±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 1003.46
ACD/KOC (pH 5.5): 4898.63
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 1003.46
ACD/KOC (pH 7.4): 4898.63
Polar Surface Area: 132 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 409.8±5.0 cm3

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