Found 1 result

Search term: YGVHOSGNOYKRIH-JHSYUSIXSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | chebulinic acid | C41H32O27

chebulinic acid

  • Molecular FormulaC41H32O27
  • Average mass956.677 Da
  • Monoisotopic mass956.113098 Da
  • ChemSpider ID398347

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(4R,5S,7R,8R,11R,12S,13S,21S)-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]hen icosa-1(20),16,18-trien-11-yl]acetic acid [ACD/IUPAC Name]
[(4R,5S,7R,8R,11R,12S,13S,21S)-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]hen icosa-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]-, (3S,3aS,4R,7R,8R,10S,11R,17S)- [ACD/Index Name]
Acide [(4R,5S,7R,8R,11R,12S,13S,21S)-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[10.7.1.14,8.016,2 0]hénicosa-1(20),16,18-trién-11-yl]acétique [French] [ACD/IUPAC Name]
chebulinic acid
18942-26-2 [RN]
2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2.2:4.1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
β-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)-4-hydroxy-1,2,4-butanetricar- boxylic acid, 1,3,6-tris(3,4,5-trihydroxybenzoate)

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

AIDS001506 [DBID]
AIDS-001506 [DBID]
GN-28 [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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