ChemSpider 2D Image | {13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,6,9,15-tetraoxatetracyclo[10.7.1.1~4,8~.0~16,20~]henicosa-1(20),16,18-trien-11-yl} acetic acid | C41H32O27

{13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(20),16,18-trien-11-yl} acetic acid

  • Molecular FormulaC41H32O27
  • Average mass956.677 Da
  • Monoisotopic mass956.113098 Da
  • ChemSpider ID219295

More details:

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

{13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(20),16,18-trien-11-yl} ; acetic acid [ACD/IUPAC Name]
{13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-{[(3,4,5-trihydroxybenzoyl)oxy]methyl}-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(20),16,18-trien-11-yl} ; essigsäure [German] [ACD/IUPAC Name]
7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin-4-acetic acid, 2,3,3a,4,5,7,8,10,11,13-decahydro-3,15,16-trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-[[(3,4,5-trihydr oxybenzoyl)oxy]methyl]- [ACD/Index Name]
Acide {13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-{[(3,4,5-trihydroxybenzoyl)oxy]méthyl}-3,6,9,15-tétraoxatétracyclo[10.7.1.14,8.016,20]hénicosa-1(20),16,18-trién- 11-yl}acétique [French] [ACD/IUPAC Name]
18942-26-2 [RN]
7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin-4-acetic acid, 2,3,3a,4,5,7,8,10,11,13-decahydro-3,15,16-trihydroxy-2,5,13-trioxo-10,17-bis[(3,4,5-trihydroxybenzoyl)oxy]-8-[[(3,4,5-trihydroxybenzoyl)oxy]methyl]-
chebulinic acid

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

AIDS160555 [DBID]
AIDS-160555 [DBID]
C10215 [DBID]
NSC636589 [DBID]
NSC69862 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1460.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 234.3±3.0 kJ/mol
Flash Point: 437.2±27.8 °C
Index of Refraction: 1.837
Molar Refractivity: 206.2±0.4 cm3
#H bond acceptors: 27
#H bond donors: 13
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.49
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 447 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 166.9±5.0 dyne/cm
Molar Volume: 466.9±5.0 cm3

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