Found 1 result

Search term: 76783790 (Found by CSID)
ChemSpider 2D Image | (2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-13-(Glycoloyloxy)-4-hydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.0~1,9~.0~2,6~.0~10,15~]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic aci d | C33H48O8

(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-13-(Glycoloyloxy)-4-hydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic aci d

  • Molecular FormulaC33H48O8
  • Average mass572.729 Da
  • Monoisotopic mass572.334900 Da
  • ChemSpider ID76783790

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-13-(Glycoloyloxy)-4-hydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methyleneheptanoic aci d [ACD/IUPAC Name]
(2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-13-(Glycoloyloxy)-4-hydroxy-2,6,10,14,14-pentamethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-5-yl]-6-methyl-5-methylenheptansäure [German] [ACD/IUPAC Name]
3b,5a-Etheno-1H-benz[c]indeno[5,4-e][1,2]dioxin-1-acetic acid, 2,3,3a,6,7,8,9,9a,11,11a-decahydro-2-hydroxy-7-[(2-hydroxyacetyl)oxy]-3a,6,6,9a,11a-pentamethyl-α-(4-methyl-3-methylenepentyl)-, (alp haR,1R,2R,3aR,3bS,5aS,7S,9aR,11aR)- [ACD/Index Name]
Acide (2R)-2-[(1S,2R,4R,5R,6R,10R,13S,15S)-4-hydroxy-13-(2-hydroxyacétoxy)-2,6,10,14,14-pentaméthyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadéca-8,18-dién-5-yl]-6-méthyl-5-méthylènehep 
tanoïque [French] [ACD/IUPAC Name]
3-(2-hydroxyacetoxy)-5α,8α-peroxydehydrotumulosic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 672.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.0±6.0 kJ/mol
Flash Point: 207.2±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 153.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 950.61
ACD/KOC (pH 5.5): 2450.52
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 38.52
Polar Surface Area: 123 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 464.0±5.0 cm3

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