ChemSpider 2D Image | Geraniin | C41H28O27

Geraniin

  • Molecular FormulaC41H28O27
  • Average mass952.645 Da
  • Monoisotopic mass952.081787 Da
  • ChemSpider ID10270376
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,1 ; 1,13,15,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,1 ; 1,13,15,17,19,21,32,34,36-decaen-28-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
3,4,5-Trihydroxybenzoate de (1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undécahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017 ,22.032,37]tétraconta-3,11,13,15,17,19,21,32,34,36-décaén-28-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (3R,4aR,11R,11aS,25R,25aR,29S)-2,3,4,4a,9,11a,13,22,24,25,25a,27-dodecahydro-3,4,4,6,7,15,16,17,18,19,20-undecahydroxy-2,9,13,22,27-pentaoxo-3,5-epoxy-25,11-(epoxymeth ano)-11H-dibenzo[h,j]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacyclododecin-29-yl ester [ACD/Index Name]
benzoic acid, 3,4,5-trihydroxy-, (3R,4aR,11R,11aS,25R,25aR,29S)-2,3,4,4a,9,11a,13,22,24,25,25a,27-dodecahydro-3,4,4,6,7,15,16,17,18,19,20-undecahydroxy-2,9,13,22,27-pentaoxo-3,5-epoxy-25,11-(epoxymethano)-11H-dibenzo[h,j]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacyclododecin-29-yl ester
Geraniin
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11(16),12,14,17,19,21,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate
(3R,4aR,11R,11aS,25R,25aR,29S)-3,4,4,6,7,15,16,17,18,19,20-undecahydroxy-2,9,13,22,27-pentaoxo-2,3,4,4a,9,11a,13,22,24,25,25a,27-dodecahydro-11H-3,5-epoxy-25,11-(epoxymethano)dibenzo[h,j]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacyclododecin-29-yl 3,4,5-trihydroxybenzoate
60976-49-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.948
Molar Refractivity: 203.3±0.4 cm3
#H bond acceptors: 27
#H bond donors: 14
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.17
ACD/KOC (pH 5.5): 108.57
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.20
Polar Surface Area: 450 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 211.6±5.0 dyne/cm
Molar Volume: 421.6±5.0 cm3

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