ChemSpider 2D Image | (3S)-3-[(1S,3aR,4E,7aS)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl](1-~13~C)butanoic acid (non-preferred name) | C2213CH34O4

(3S)-3-[(1S,3aR,4E,7aS)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl](1-13C)butanoic acid (non-preferred name)

  • Molecular FormulaC2213CH34O4
  • Average mass375.506 Da
  • Monoisotopic mass375.249054 Da
  • ChemSpider ID114546539
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(3S)-3-[(1S,3aR,4E,7aS)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl](1-13C)butansäure (non-preferred name) [German] [ACD/IUPAC Name]
(3S)-3-[(1S,3aR,4E,7aS)-4-{(2Z)-2-[(3R,5S)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl](1-13C)butanoic acid (non-preferred name) [ACD/IUPAC Name]
1H-Indene-1-propanoic-carboxy-13C acid, 4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-β,7a-dimethyl-, (βS,1S,3aR,4E,7aS)- [ACD/Index Name]
Acide (3S)-3-[(1S,3aR,4E,7aS)-4-{(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl](1-13C)butanoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 105.9±0.4 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: 42.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 323.8±5.0 cm3

Click to predict properties on the Chemicalize site






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