ChemSpider 2D Image | (2S,3R,4E,6E)-7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-2-[(2E)-(~13~C_4_)-2-Buten-2-yl]-1a,5a-bis[(~13~C)methyl](~13~C_10_)decahydrooxireno[5,6]naphtho[2,3-b]oxiren-3-yl]-2,4-bis[(~13~C)methyl](~13~C_7_)-4, 6-heptadiene-1,3-(~13~O_2_)diol | 13C25H38O213O2

(2S,3R,4E,6E)-7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-2-[(2E)-(13C4)-2-Buten-2-yl]-1a,5a-bis[(13C)methyl](13C10)decahydrooxireno[5,6]naphtho[2,3-b]oxiren-3-yl]-2,4-bis[(13C)methyl](13C7)-4, 6-heptadiene-1,3-(13O2)diol

  • Molecular Formula13C25H38O213O2
  • Average mass421.384 Da
  • Monoisotopic mass421.371063 Da
  • ChemSpider ID13180539

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3R,4E,6E)-7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-2-[(2E)-(13C4)-2-Buten-2-yl]-1a,5a-bis[(13C)methyl](13C10)decahydrooxireno[5,6]naphtho[2,3-b]oxiren-3-yl]-2,4-bis[(13C)methyl](13C7)-4, 6-heptadien-1,3-(13O2)diol [German] [ACD/IUPAC Name]
(2S,3R,4E,6E)-7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-2-[(2E)-(13C4)-2-Buten-2-yl]-1a,5a-bis[(13C)methyl](13C10)decahydrooxireno[5,6]naphtho[2,3-b]oxiren-3-yl]-2,4-bis[(13C)methyl](13C7)-4, 6-heptadiene-1,3-(13O2)diol [ACD/IUPAC Name]
(2S,3R,4E,6E)-7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-2-[(2E)-(13C4)-2-Butén-2-yl]-1a,5a-bis[(13C)méthyl](13C10)décahydrooxiréno[5,6]naphto[2,3-b]oxirén-3-yl]-2,4-bis[(13C)méthyl](13C7)-4,6 -heptadiène-1,3-(13O2)diol [French] [ACD/IUPAC Name]
4,6-Heptadiene-1,3-diol-1,2,3,4,5,6,7-13C7-13O2, 7-[(1aR,2R,3S,3aS,4aS,5aR,6aR,6bS)-decahydro-1a,5a-di(methyl-13C)-2-[(1E)-1-(methyl-13C)-1-propen-1-yl-1,2,3-13C3]naphtho[1,2-b:6,7-b'] bisoxiren-3-yl-1a,2,3,3a,4,4a,5a,6,6a,6b-13C10]-2,4-di(methyl-13C)-, (2S,3R,4E,6E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 352.2±3.0 cm3

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