ChemSpider 2D Image | (2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-Acetoxy-2-carboxyethyl]-2-[(S)-3-furyl(beta-D-glucopyranosyloxy)methyl]-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'- carboxylic acid | C34H48O16

(2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-Acetoxy-2-carboxyethyl]-2-[(S)-3-furyl(β-D-glucopyranosyloxy)methyl]-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'- carboxylic acid

  • Molecular FormulaC34H48O16
  • Average mass712.735 Da
  • Monoisotopic mass712.294250 Da
  • ChemSpider ID4677947

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-Acetoxy-2-carboxyethyl]-2-[(S)-3-furyl(β-D-glucopyranosyloxy)methyl]-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'- carbonsäure [German] [ACD/IUPAC Name]
(2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-Acetoxy-2-carboxyethyl]-2-[(S)-3-furyl(β-D-glucopyranosyloxy)methyl]-6-(2-hydroxy-2-propanyl)-2,5,8a-trimethyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxirane]-3'- carboxylic acid [ACD/IUPAC Name]
Acide (2S,3'S,4aR,5R,6R,8aR)-5-[(1R)-1-acétoxy-2-carboxyéthyl]-2-[(S)-3-furyl(β-D-glucopyranosyloxy)méthyl]-6-(2-hydroxy-2-propanyl)-2,5,8a-triméthyl-8-oxooctahydro-2H-spiro[naphthalene-1,2'-oxiran e]-3'-carboxylique [French] [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),2'-oxirane]-5-propanoic acid, β-(acetyloxy)-3'-carboxy-2-[(S)-3-furanyl(β-D-glucopyranosyloxy)methyl]octahydro-6-(1-hydroxy-1-methylethyl)-2,5,8a-trimethyl-8-oxo-, (βR ,2S,3'S,4aR,5R,6R,8aR)- [ACD/Index Name]
(2S,3'S,4AR,5R,6R,8AR)-5-[(1R)-1-(ACETYLOXY)-2-CARBOXYETHYL]-2-[(R)-(FURAN-3-YL)({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})METHYL]-6-(2-HYDROXYPROPAN-2-YL)-2,5,8A-TRIMETHYL-8-OXO-OCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-3'-CARBOXYLIC ACID
(2S,3'S,4AR,5R,6R,8AR)-5-[(1R)-1-(ACETYLOXY)-2-CARBOXYETHYL]-2-[(R)-FURAN-3-YL({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY})METHYL]-6-(2-HYDROXYPROPAN-2-YL)-2,5,8A-TRIMETHYL-8-OXO-TETRAHYDRO-3H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-3'-CARBOXYLIC ACID
125107-15-5 [RN]
141304-78-1 [RN]
Limonoic acid, 1-(acetyloxy)-1,4-deepoxy-19-deoxy-O17-β-D-glucopyranosyl-4-hydroxy-
Nomilinic acid 17-O-β-D-glucopyranoside
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 6988 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 884.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.6±3.0 kJ/mol
Flash Point: 488.6±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 484.4±5.0 cm3

Click to predict properties on the Chemicalize site


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