ChemSpider 2D Image | (2S,4aR,4bS,6aS,11aS,11bR)-2-{[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(hydroxymethyl)-3,4-bis{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4a,6a,7-trimet hyl-8-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl)-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid (non-preferred name) | C54H82O22

(2S,4aR,4bS,6aS,11aS,11bR)-2-{[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(hydroxymethyl)-3,4-bis{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4a,6a,7-trimet hyl-8-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl)-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid (non-preferred name)

  • Molecular FormulaC54H82O22
  • Average mass1083.216 Da
  • Monoisotopic mass1082.529785 Da
  • ChemSpider ID113385435

  • defined stereocentres - 26 of 27 defined stereocentres

More details:

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

(2S,4aR,4bS,6aS,11aS,11bR)-2-{[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(hydroxymethyl)-3,4-bis{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4a,6a,7-trimet hyl-8-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl)-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthren-10-carbonsäure (non- preferred name) [German] [ACD/IUPAC Name]
(2S,4aR,4bS,6aS,11aS,11bR)-2-{[(2R,3R,4S,5R,6R)-5-Hydroxy-6-(hydroxymethyl)-3,4-bis{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-4a,6a,7-trimet hyl-8-(3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}butyl)-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid (non-preferred name) [ACD/IUPAC Name]
Acide (2S,4aR,4bS,6aS,11aS,11bR)-2-{[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxyméthyl)-3,4-bis{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-4a,6a,7- triméthyl-8-(3-méthyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}butyl)-2,3,4,4a,4b,5,6,6a,11,11a,11b,12-dodécahydro-1H-indéno[2,1-a]phénanthrène-10-carboxyliq ue (non-preferred name) [French] [ACD/IUPAC Name]
3β-O-α-L-rhamnopyranosyl-(1-3)-[α-L-rhamnopyranosyl-(1-2)]-β-D-glucopyranosyl-homo-aro-cholest-5-en-16'-carboxy-26-O-β-D-glucopyranoside
Aethioside C

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: 1.650
Molar Refractivity: 265.8±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 4
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 96.14
ACD/KOC (pH 5.5): 456.95
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 9.95
Polar Surface Area: 354 Å2
Polarizability: 105.4±0.5 10-24cm3
Surface Tension: 82.7±5.0 dyne/cm
Molar Volume: 729.1±5.0 cm3

Click to predict properties on the Chemicalize site


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