ChemSpider 2D Image | Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-2-(dimethylcarbamoyl)-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate | C32H37N3O5S

Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-2-(dimethylcarbamoyl)-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-3b,4,5,6,6a,7-hexahydro-1H-pyrrolo[3',4':3,4]cyclopenta[1,2-b]pyrrole-4-carboxylate

  • Molecular FormulaC32H37N3O5S
  • Average mass575.718 Da
  • Monoisotopic mass575.245361 Da
  • ChemSpider ID2497680

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3bR,4R,6aR)-5-Benzoyl-4-benzyl-2-(diméthylcarbamoyl)-1-{2-[(2-hydroxyéthyl)sulfanyl]éthyl}-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-2-[(dimethylamino)carbonyl]-3b,4,5,6,6a,7-hexahydro-1-[2-[(2-hydroxyethyl)thio]ethyl]-4-(phenylmethyl)-, methyl ester, (3bR,4R,6aR)- [ACD/Index Name]
Methyl (3bR,4R,6aR)-5-benzoyl-4-benzyl-2-(dimethylcarbamoyl)-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-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-4-benzyl-2-(dimethylcarbamoyl)-1-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-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_000206 [DBID]
NCGC00074588-01 [DBID]
SDCCGMLS-0091104.P001 [DBID]
UPCMLD02ASTW001110 [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: 779.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.1±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 161.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.57
ACD/KOC (pH 5.5): 1446.59
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.57
ACD/KOC (pH 7.4): 1446.59
Polar Surface Area: 117 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 449.5±7.0 cm3

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