ChemSpider 2D Image | (1R,2R,2'S,4S,4b'S,5R,6'S,6a'R,6b'R,7'R,10a'S,11a'S,11b'R,13a'R)-4-Hydroxy-1',1',4b',5,6a',7',11a'-heptamethyl-6'-(2-oxopropyl)octadecahydro-1'H-spiro[3,6-dioxabicyclo[3.1.0]hexane-2,9'-naphtho[2',1': 4,5]indeno[2,1-b]pyran]-2'-yl beta-D-xylopyranoside | C38H60O10

(1R,2R,2'S,4S,4b'S,5R,6'S,6a'R,6b'R,7'R,10a'S,11a'S,11b'R,13a'R)-4-Hydroxy-1',1',4b',5,6a',7',11a'-heptamethyl-6'-(2-oxopropyl)octadecahydro-1'H-spiro[3,6-dioxabicyclo[3.1.0]hexane-2,9'-naphtho[2',1': 4,5]indeno[2,1-b]pyran]-2'-yl β-D-xylopyranoside

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID128782801

  • defined stereocentres - 18 of 19 defined stereocentres

More details:

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

(1R,2R,2'S,4S,4b'S,5R,6'S,6a'R,6b'R,7'R,10a'S,11a'S,11b'R,13a'R)-4-Hydroxy-1',1',4b',5,6a',7',11a'-heptamethyl-6'-(2-oxopropyl)octadecahydro-1'H-spiro[3,6-dioxabicyclo[3.1.0]hexane-2,9'-naphtho[2',1': ;4,5]indeno[2,1-b]pyran]-2'-yl β-D-xylopyranoside [ACD/IUPAC Name]
2-Propanone, 1-[(1R,2R,2'S,4S,4b'S,5R,6'S,6a'R,6b'R,7'R,10a'S,11a'S,11b'R,13a'R)-octadecahydro-4-hydroxy-1',1',4'b,5,6'a,7',11'a-heptamethyl-2'-(β-D-xylopyranosyloxy)spiro[3,6-dioxabicyclo[3.1.0]he xane-2,9'(1'H)-naphth[2',1':4,5]indeno[2,1-b]pyran]-6'-yl]- [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: 750.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 225.0±26.4 °C
Index of Refraction: 1.588
Molar Refractivity: 176.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7242.84
ACD/KOC (pH 5.5): 20161.09
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7242.68
ACD/KOC (pH 7.4): 20160.64
Polar Surface Area: 147 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 523.9±5.0 cm3

Click to predict properties on the Chemicalize site


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