ChemSpider 2D Image | (2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-11,11a-Dihydroxy-1,1,7a,8,10,10,13a-heptamethylicosahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]furo[2,3-e]pyran-2-yl 2-O-(carboxyacetyl)- beta-D-xylopyranoside | C38H58O12

(2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-11,11a-Dihydroxy-1,1,7a,8,10,10,13a-heptamethylicosahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]furo[2,3-e]pyran-2-yl 2-O-(carboxyacetyl)- β-D-xylopyranoside

  • Molecular FormulaC38H58O12
  • Average mass706.860 Da
  • Monoisotopic mass706.392822 Da
  • ChemSpider ID8898796

  • defined stereocentres - 16 of 17 defined stereocentres

More details:

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

(2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-11,11a-Dihydroxy-1,1,7a,8,10,10,13a-heptamethylicosahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]furo[2,3-e]pyran-2-yl 2-O-(carboxyacetyl)- ;β-D-xylopyranoside [ACD/IUPAC Name]
(2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-11,11a-Dihydroxy-1,1,7a,8,10,10,13a-heptamethylicosahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]furo[2,3-e]pyran-2-yl-2-O-(carboxyacetyl)- ;β-D-xylopyranosid [German] [ACD/IUPAC Name]
2-O-(2-Carboxyacétyl)-β-D-xylopyranoside de (2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-11,11a-dihydroxy-1,1,7a,8,10,10,13a-heptaméthylicosahydrocyclopropa[1',8a']naphto[2',1':4,5]indéno[2, 1-b]furo[2,3-e]pyran-2-yle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (2S,4aR,5aS,7aR,7bR,8S,8aR,11R,11aR,12aS,13aS,13bS)-eicosahydro-11,11a-dihydroxy-1,1,7a,8,10,10,13a-heptamethyl-5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]furo[2,3-e]pyr an-2-yl, 2-(2-carboxyacetate) [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 802.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 133.0±6.0 kJ/mol
Flash Point: 242.7±27.8 °C
Index of Refraction: 1.605
Molar Refractivity: 178.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 10.95
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.44
Polar Surface Area: 181 Å2
Polarizability: 70.6±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 517.0±5.0 cm3

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