ChemSpider 2D Image | (-)-Rocaglamide | C29H31NO7

(-)-Rocaglamide

  • Molecular FormulaC29H31NO7
  • Average mass505.559 Da
  • Monoisotopic mass505.210052 Da
  • ChemSpider ID293974
  • defined stereocentres - 5 of 5 defined stereocentres


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

(-)-Rocaglamide
(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide [ACD/IUPAC Name]
(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-diméthoxy-3a-(4-méthoxyphényl)-N,N-diméthyl-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane-2-carboxamide [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
1H-Cyclopenta(b)benzofuran-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-, (1R,2R,3S,3aR,8bS)-
Rocaglamide [Wiki]
(-)-(1α,2α,3β,3aβ,8bβ)-2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-1H-cyclopenta(b)benzofuran-2-carboxamide
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzoxole-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_002832 [DBID]
NSC 326408 [DBID]
NSC326408 [DBID]
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 097971
    • Chemical Class:

      An organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1<element>H</element>-benzo[<ital>b</ital>]cyclopenta[<ital>d</ital>]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a <element>N</element>,<element>N</element>-dimethylcarbamoyl group at position 1. Isolated from <ital>Aglaia odorata</ital> and <ital>Aglaia duperreana</ital>, it exhibits antineoplastic activity. ChEBI CHEBI:66309

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 357.4±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 136.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.35
ACD/KOC (pH 5.5): 1111.53
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.34
ACD/KOC (pH 7.4): 1111.47
Polar Surface Area: 98 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 382.7±3.0 cm3

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