ChemSpider 2D Image | 4-Bromobenzyl (4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylate | C39H55BrO4

4-Bromobenzyl (4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylate

  • Molecular FormulaC39H55BrO4
  • Average mass667.756 Da
  • Monoisotopic mass666.328369 Da
  • ChemSpider ID170449
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-Acétoxy-2,2,6b,9,9,12a,14a-heptaméthyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadécahydro-4a(2H)-picènecarboxylate de 4-bromobenzyle [French] [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10-(acetyloxy)-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-2,2,6b,9,9,12a,14a-heptamethyl-, (4-bromophenyl)methyl ester, (4aS,6bR,8aR,10S,12aR,12bR,1 4aS,14bS)- [ACD/Index Name]
4-Brombenzyl-(4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picencarboxylat [German] [ACD/IUPAC Name]
4-Bromobenzyl (4aS,6bR,8aR,10S,12aR,12bR,14aS,14bS)-10-acetoxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydro-4a(2H)-picenecarboxylate [ACD/IUPAC Name]
(4-BROMOPHENYL)METHYL (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-10-(ACETYLOXY)-2,2,6B,9,9,12A,14A-HEPTAMETHYL-1,2,3,4,4A,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE
(4-BROMOPHENYL)METHYL (4AS,6BR,8AR,10S,12AR,12BR,14AS,14BS)-10-(ACETYLOXY)-2,2,6B,9,9,12A,14A-HEPTAMETHYL-1,3,4,5,7,8,8A,10,11,12,12B,13,14,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
123887-66-1 [RN]
27-Norolean-14-en-28-oicacid, 3-(acetyloxy)-13-methyl-, (4-bromophenyl)methyl ester, (3b,13a)- (9CI)
4-Bromobenzyl 3-acetylmaprounate
p-Bbam

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 646.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 344.9±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 180.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 12.97
ACD/LogD (pH 5.5): 12.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 53 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 548.2±5.0 cm3

Click to predict properties on the Chemicalize site






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