ChemSpider 2D Image | sch 210971 | C25H35NO6

sch 210971

  • Molecular FormulaC25H35NO6
  • Average mass445.548 Da
  • Monoisotopic mass445.246429 Da
  • ChemSpider ID28283529

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}(hydroxy)methylene]-3,5-dioxo-2-pyrrolidinyl}-2-hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]
(2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-2-Buten-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}(hydroxy)methylen]-3,5-dioxo-2-pyrrolidinyl}-2-hydroxy-2-methylpropansäure [German] [ACD/IUPAC Name]
2-Pyrrolidinepropanoic acid, α-hydroxy-4-[hydroxy[(1S,2R,4aS,6R,8S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-6,8-dimethyl-2-[(1E)-1-methyl-1-propen-1-yl]-1-naphthalenyl]methylene]-α-methyl-3,5-dioxo-, (αS,2R,4Z)- [ACD/Index Name]
Acide (2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-2-butén-2-yl]-6,8-diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl}(hydroxy)méthylène]-3,5-dioxo-2-pyrrolidinyl}-2-hydroxy-2-méthylpropanoïque [French] [ACD/IUPAC Name]
sch 210971
(2S)-3-{(2R,4Z)-4-[{(1S,2R,4aS,6R,8S,8aR)-2-[(2E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}(hydroxy)methylene]-3,5-dioxopyrrolidin-2-yl}-2-hydroxy-2-methylpropanoic acid
Sch210971
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of <ital>Chaetomium globosum</ital> and shown to exhibit inhibitory activity against chemokine receptor CCR-5. ChEBI CHEBI:68748
      A member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:68748, CHEBI:68748

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

Density: 1.2±0.1 g/cm3
Boiling Point: 674.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.3±6.0 kJ/mol
Flash Point: 361.4±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 119.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 371.7±3.0 cm3

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