ChemSpider 2D Image | (3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-7-[(3-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2 -butenoate | C32H46O12

(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-7-[(3-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2 -butenoate

  • Molecular FormulaC32H46O12
  • Average mass622.700 Da
  • Monoisotopic mass622.298950 Da
  • ChemSpider ID4572547

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-acétoxy-3,3a-dihydroxy-3,6,9-triméthyl-4-[(2-méthylbutanoyl)oxy]-7-[(3-méthylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5 -b]furan-8-yle [French] [ACD/IUPAC Name]
(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-7-[(3-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methyl-2 -butenoate [ACD/IUPAC Name]
(3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-Acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2-methylbutanoyl)oxy]-7-[(3-methylbutanoyl)oxy]-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-8-yl-(2Z)-2-methyl-2 -butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-(2-methyl-1-oxobutoxy)-7-(3-methyl-1-oxobutoxy)-2-oxoazuleno[4, 5-b]furan-8-yl ester, (2Z)- [ACD/Index Name]
(3R,3AS,4R,6R,6AS,7R,8R,9BR)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-4-[(2-METHYLBUTANOYL)OXY]-7-[(3-METHYLBUTANOYL)OXY]-2-OXO-2H,3H,3AH,4H,5H,6H,6AH,7H,8H,9BH-AZULENO[4,5-B]FURAN-8-YL (2Z)-2-METHYLBUT-2-ENOATE
(3R,3AS,4R,6R,6AS,7R,8R,9BR)-6-(ACETYLOXY)-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-4-[(2-METHYLBUTANOYL)OXY]-7-[(3-METHYLBUTANOYL)OXY]-2-OXO-4H,5H,6AH,7H,8H,9BH-AZULENO[4,5-B]FURAN-8-YL (2Z)-2-METHYLBUT-2-ENOATE
2-BUTENOIC ACID 2-METHYL-,6-(ACETYLOXY)-2,3,3A,4,5,6,6A,7,8,9B-DECAH YDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-4-(2-METHYL-1-OXOBUTOXY)-7-(3-METH YL-1-OXOBUTOXY)-2-OXOAZULENO[4,5-B]FURAN-8-YL ESTER
81127-21-1 [RN]
Thapsitranstagin

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

NSC299934 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±6.0 kJ/mol
Flash Point: 201.0±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 155.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3077.83
ACD/KOC (pH 5.5): 10926.44
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3075.40
ACD/KOC (pH 7.4): 10917.82
Polar Surface Area: 172 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 495.0±5.0 cm3

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