ChemSpider 2D Image | Ethyl (2E)-3-[(1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]acrylate | C32H46O5

Ethyl (2E)-3-[(1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]acrylate

  • Molecular FormulaC32H46O5
  • Average mass510.705 Da
  • Monoisotopic mass510.334534 Da
  • ChemSpider ID7982142
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2E)-3-[(1S,3R,5Z,7E,22E,24R)-1,3,24-Trihydroxy-26,27-cyclo-9,10-sécocholesta-5,7,10,22-tétraén-25-yl]acrylate d'éthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[1-[(1R,2E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-hydroxy-2-penten-1-yl]cyclopropyl]-, e thyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-[(1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]acrylate [ACD/IUPAC Name]
Ethyl-(2E)-3-[(1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraen-25-yl]acrylat [German] [ACD/IUPAC Name]
10.1021/jm0310582
186371-96-0 [RN]
2-Propenoic acid, 3-[1-[(1R,2E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-hydroxy-2-penten-1-yl]cyclopropyl]-, ethyl ester, (2E)-
3-[1-[(1R,2E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-1-hydroxy-2-penten-1-yl]cyclopropyl]-(2E)-2-propenoic acid ethyl ester
C417690
ZK 168281
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 652.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±6.0 kJ/mol
Flash Point: 204.4±25.0 °C
Index of Refraction: 1.578
Molar Refractivity: 147.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10331.23
ACD/KOC (pH 5.5): 25996.77
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10331.23
ACD/KOC (pH 7.4): 25996.77
Polar Surface Area: 87 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 443.6±5.0 cm3

Click to predict properties on the Chemicalize site






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