ChemSpider 2D Image | (1'S,2R,2'R,5R,7'S,8'R,9'R,12'R,13'R,16'S,18'S)-5,7',9',13'-Tetramethyl-3,4,5,6-tetrahydrospiro[pyran-2,6'-[5,19,20]trioxahexacyclo[16.2.2.0~1,12~.0~2,9~.0~4,8~.0~13,18~]docos[21]en]-16'-yl 6-deoxy-al
pha-L-mannopyranosyl-(1->2)-[6-deoxy-alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside | C45H70O18

(1'S,2R,2'R,5R,7'S,8'R,9'R,12'R,13'R,16'S,18'S)-5,7',9',13'-Tetramethyl-3,4,5,6-tetrahydrospiro[pyran-2,6'-[5,19,20]trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos[21]en]-16'-yl 6-deoxy-al pha-L-mannopyranosyl-(1->2)-[6-deoxy-α-L-mannopyranosyl-(1->4)]-β-D-glucopyranoside

  • Molecular FormulaC45H70O18
  • Average mass899.026 Da
  • Monoisotopic mass898.456238 Da
  • ChemSpider ID115267414
  • defined stereocentres - 27 of 27 defined stereocentres


More details:






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

(1'S,2R,2'R,5R,7'S,8'R,9'R,12'R,13'R,16'S,18'S)-5,7',9',13'-Tetramethyl-3,4,5,6-tetrahydrospiro[pyran-2,6'-[5,19,20]trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos[21]en]-16'-yl 6-deoxy-al 
pha-L-mannopyranosyl-(1->2)-[6-deoxy-α-L-mannopyranosyl-(1->4)]-β-D-glucopyranoside [ACD/IUPAC Name]
(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1-4)-[α-l-rhamnopyranosyl-(1-2)- β-D-glucopyranoside
Parisvanioside B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 219.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 797.79
ACD/KOC (pH 5.5): 4156.92
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 797.78
ACD/KOC (pH 7.4): 4156.86
Polar Surface Area: 254 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 617.1±5.0 cm3

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