ChemSpider 2D Image | (3S,4R)-3-({[(1R,4aS,5S,8aR)-5-({[(2R,3S)-3-(Carboxymethyl)-1,4-dimethoxy-1,4-dioxo-2-butanyl]oxy}methyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl]methoxy}carbonyl)-4-{[(1S,4aR,5R,8aS)-5-(hyd roxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-methoxy-5-oxopentanoic acid | C45H68O15

(3S,4R)-3-({[(1R,4aS,5S,8aR)-5-({[(2R,3S)-3-(Carboxymethyl)-1,4-dimethoxy-1,4-dioxo-2-butanyl]oxy}methyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl]methoxy}carbonyl)-4-{[(1S,4aR,5R,8aS)-5-(hyd roxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-methoxy-5-oxopentanoic acid

  • Molecular FormulaC45H68O15
  • Average mass849.012 Da
  • Monoisotopic mass848.455811 Da
  • ChemSpider ID130046

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,4R)-3-({[(1R,4aS,5S,8aR)-5-({[(2R,3S)-3-(Carboxymethyl)-1,4-dimethoxy-1,4-dioxo-2-butanyl]oxy}methyl)-1,4a-dimethyl-6-methylendecahydro-1-naphthalinyl]methoxy}carbonyl)-4-{[(1S,4aR,5R,8aS)-5-(hydr oxymethyl)-5,8a-dimethyl-2-methylendecahydro-1-naphthalinyl]methoxy}-5-methoxy-5-oxopentansäure [German] [ACD/IUPAC Name]
(3S,4R)-3-({[(1R,4aS,5S,8aR)-5-({[(2R,3S)-3-(Carboxymethyl)-1,4-dimethoxy-1,4-dioxo-2-butanyl]oxy}methyl)-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenyl]methoxy}carbonyl)-4-{[(1S,4aR,5R,8aS)-5-(hyd roxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]methoxy}-5-methoxy-5-oxopentanoic acid [ACD/IUPAC Name]
Acide (3S,4R)-3-({[(1R,4aS,5S,8aR)-5-({[(2R,3S)-3-(carboxyméthyl)-1,4-diméthoxy-1,4-dioxo-2-butanyl]oxy}méthyl)-1,4a-diméthyl-6-méthylènedécahydro-1-naphtalényl]méthoxy}carbonyl)-4-{[(1S,4aR,5R,8aS)-5 -(hydroxyméthyl)-5,8a-diméthyl-2-méthylènedécahydro-1-naphtalényl]méthoxy}-5-méthoxy-5-oxopentanoïque [French] [ACD/IUPAC Name]
(3S,4R)-4-{[(1S,4AR,5R,8AS)-5-(HYDROXYMETHYL)-5,8A-DIMETHYL-2-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-1-YL]METHOXY}-3-({[(1R,4AS,5S,8AR)-5-({[(2R,3S)-4-CARBOXY-1-METHOXY-3-(METHOXYCARBONYL)-1-OXOBUTAN-2-YL]OXY}METHYL)-1,4A-DIMETHYL-6-METHYLIDENE-HEXAHYDRO-2H-NAPHTHALEN-1-YL]METHOXY}CARBONYL)-5-METHOXY-5-OXOPENTANOIC ACID
1,2,3-Propanetricarboxylic acid, 1-((5-((2-(carboxymethyl)-3-((decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-4-methoxy-1,4-dioxobutoxy)methyl)decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-, 1,2-dimethyl ester, (1S-(1α(1S*,2R*),4aβ,5β(2R*,3S*(1R*,4aS*,5S*,8aR*)),8aα))-
120001-10-7 [RN]
Cryptoporic acid E

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

CCRIS 6990 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 860.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.1±6.0 kJ/mol
Flash Point: 242.6±27.8 °C
Index of Refraction: 1.542
Molar Refractivity: 216.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 10.87
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 4363.26
ACD/KOC (pH 5.5): 2163.75
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 56.93
ACD/KOC (pH 7.4): 28.23
Polar Surface Area: 218 Å2
Polarizability: 86.0±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 688.9±5.0 cm3

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