ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-(dimethylcarbamoyl)-4-(4-methoxybenzyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate | C32H37N3O7

Methyl (3bR,4R,6aR)-5-benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-(dimethylcarbamoyl)-4-(4-methoxybenzyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate

  • Molecular FormulaC32H37N3O7
  • Average mass575.652 Da
  • Monoisotopic mass575.263123 Da
  • ChemSpider ID2497618

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3bR,4R,6aR)-5-Benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-(diméthylcarbamoyl)-4-(4-méthoxybenzyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Cyclopenta[1,2-b:3,4-c']dipyrrole-4-carboxylic acid, 5-benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-[(dimethylamino)carbonyl]-3b,4,5,6,6a,7-hexahydro-4-[(4-methoxyphenyl)methyl]-, methyl ester, (3bR,4R,6 aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-(dimethylcarbamoyl)-4-(4-methoxybenzyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate [ACD/IUPAC Name]
Methyl-(3bR,4R,6aR)-5-benzoyl-1-[(2S)-2,3-dihydroxypropyl]-2-(dimethylcarbamoyl)-4-(4-methoxybenzyl)-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrol-4-carboxylat [German] [ACD/IUPAC Name]

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

CMLD1_000054 [DBID]
NCGC00074532-01 [DBID]
SDCCGMLS-0091030.P001 [DBID]
UPCMLD02APSI002080 [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: 695.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.6±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 156.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.40
ACD/KOC (pH 5.5): 279.83
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.40
ACD/KOC (pH 7.4): 279.83
Polar Surface Area: 122 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 437.9±7.0 cm3

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