ChemSpider 2D Image | [(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxybenzoyl)oxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0~4,25~.0~7,26~.0~11,16~.0~17,22~
.0~34,38~]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid | C41H30O27

[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxybenzoyl)oxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22 .034,38]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid

  • Molecular FormulaC41H30O27
  • Average mass954.661 Da
  • Monoisotopic mass954.097473 Da
  • ChemSpider ID391031
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxybenzoyl)oxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22 .034,38]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid [ACD/IUPAC Name]
[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxybenzoyl)oxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22 .034,38]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]essigsäure [German] [ACD/IUPAC Name]
10,24-(Epoxymethano)-11H-4,9,12,23,25-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3-de]naphthalene-7-acetic acid, 5,6,6a,7,8,9a,10,13,22,23a,24,26-dodecahydro-2,3,6,15,16,17,18,1 9,20-nonahydroxy-5,8,13,22,26-pentaoxo-27-[(3,4,5-trihydroxybenzoyl)oxy]-, (6S,6aS,7S,9aR,10R,23aS,24R,27S)- [ACD/Index Name]
Acide [(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxybenzoyl)oxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.0 17,22.034,38]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaén-29-yl]acétique [French] [ACD/IUPAC Name]
[(6S,6aS,7S,9aR,10R,23aS,24R,27S)-2,3,6,15,16,17,18,19,20-nonahydroxy-5,8,13,22,26-pentaoxo-27-[(3,4,5-trihydroxybenzoyl)oxy]-5,6,6a,7,8,10,11,13,22,23a,24,26-dodecahydro-9aH-10,24-(epoxymethano)dibenzo[10',11':8',9'][1,6]dioxacyclododecino[3',2':2,3][1,5]dioxacycloundecino[9,8,7-de]chromen-7-yl]acetic acid
[23094-71-5]
10,24-(epoxymethano)-11H-4,9,12,23,25-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3-de]naphthalene-7-acetic acid, 5,6,6a,7,8,9a,10,13,22,23a,24,26-dodecahydro-2,3,6,15,16,17,18,19,20-nonahydroxy-5,8,13,22,26-pentaoxo-27-[(3,4,5-trihydroxybenzoyl)oxy]-, (6S,6aS,7S,9aR,10R,23aS,24R,27S)-
2-[(4R,5S,7R,25S,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
23094-71-5 [RN]
chebulagic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10214 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point: 1610.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 264.2±3.0 kJ/mol
Flash Point: 480.0±27.8 °C
Index of Refraction: 1.876
Molar Refractivity: 204.1±0.4 cm3
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.25
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.69
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 183.2±5.0 dyne/cm
Molar Volume: 447.1±5.0 cm3

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