ChemSpider 2D Image | (1S,2S,4R,9beta,16alpha,17xi,23E)-1,2,16,20,25-Pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-11,22-dione | C30H46O7

(1S,2S,4R,9β,16α,17ξ,23E)-1,2,16,20,25-Pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-11,22-dione

  • Molecular FormulaC30H46O7
  • Average mass518.682 Da
  • Monoisotopic mass518.324341 Da
  • ChemSpider ID4940856
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(1S,2S,4R,9β,16α,17ξ,23E)-1,2,16,20,25-Pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-dien-11,22-dion [German] [ACD/IUPAC Name]
(1S,2S,4R,9β,16α,17ξ,23E)-1,2,16,20,25-Pentahydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,23-diene-11,22-dione [ACD/IUPAC Name]
(1S,2S,4R,9β,16α,17ξ,23E)-1,2,16,20,25-Pentahydroxy-9,10,14-triméthyl-4,9-cyclo-9,10-sécocholesta-5,23-diène-11,22-dione [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,16-trihydroxy-4,4,9,14-tetramethyl-, (2β,3α,9β,10α,16α)- [ACD/Index Name]
(2S,3S,8S,9R,10R,13R,14S,16R)-17-((E)-(R)-1,5-Dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,4,7,8,9,10,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-11-one
19-Norlanosta-5,23-diene-11,22-dione, 2,3,16,20,25-pentahydroxy-9-methyl-, (2β,3α,9β,10α,16α,23E)-
2,3,16,20,25-Pentahydroxy-9-methyl-19-norlanosta-5,23-diene-11,22-dione (2β,3α,9β,10α,16α,23E)-
5939-57-1 [RN]
9-Methyl-2,3,16,20,25-pentahydroxy-19-norlanosta-5,23-diene-11,22-dione, (2β,3α,9β,10α,16α23E)
Cucurbitacin F

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

AIDS006191 [DBID]
AIDS-006191 [DBID]
CCRIS 7546 [DBID]
NSC 251680 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 669.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.6±6.0 kJ/mol
Flash Point: 372.7±28.0 °C
Index of Refraction: 1.588
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.93
ACD/KOC (pH 5.5): 555.36
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.93
ACD/KOC (pH 7.4): 555.36
Polar Surface Area: 135 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 416.7±5.0 cm3

Click to predict properties on the Chemicalize site






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