ChemSpider 2D Image | (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-2-Hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetracos-4-en-9-yl 3-O-acety l-beta-D-xylopyranoside | C37H56O10

(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-2-Hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl 3-O-acety l-β-D-xylopyranoside

  • Molecular FormulaC37H56O10
  • Average mass660.834 Da
  • Monoisotopic mass660.387329 Da
  • ChemSpider ID8547646

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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

(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-2-Hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl 3-O-acety ;l-β-D-xylopyranoside [ACD/IUPAC Name]
(1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-2-Hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl-3-O-acety ;l-β-D-xylopyranosid [German] [ACD/IUPAC Name]
3-O-Acétyl-β-D-xylopyranoside de (1S,2R,3R,9S,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxy-2-propanyl)-3,8,8,17,19-pentaméthyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.0 12,14]tétracos-4-én-9-yle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (2S,4aR,5aR,7aR,7bR,8R,10R,11R,12aS,13R,13aR)-1,3,4,6,7,7a,7b,8,9,10,11,13,13a,15,15a-pentadecahydro-13-hydroxy-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-10,12a-epox y-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2-yl, 3-acetate [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 763.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.9±6.0 kJ/mol
Flash Point: 232.9±26.4 °C
Index of Refraction: 1.602
Molar Refractivity: 171.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 765.56
ACD/KOC (pH 5.5): 4036.02
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 765.55
ACD/KOC (pH 7.4): 4035.99
Polar Surface Area: 144 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 499.7±5.0 cm3

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