ChemSpider 2D Image | (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one | C21H30O3

(3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID28941457
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1aR,1bR,3S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)-1b,3-Dihydroxy-5a,7a-dimethyloctadecahydro-8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8-on [German] [ACD/IUPAC Name]
(1aR,1bR,3S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)-1b,3-Dihydroxy-5a,7a-dimethyloctadecahydro-8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8-one [ACD/IUPAC Name]
(1aR,1bR,3S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)-1b,3-Dihydroxy-5a,7a-diméthyloctadécahydro-8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phénanthrén-8-one [French] [ACD/IUPAC Name]
(3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one
3β,5-Dihydroxy-6β,7β;15β,16β-dimethylene-5β-androstan-17-one
82543-16-6 [RN]
8H-Cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8-one, octadecahydro-1b,3-dihydroxy-5a,7a-dimethyl-, (1aR,1bR,3S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)- [ACD/Index Name]
L G6 D3 C6 B653 QVTJ GQ IQ L1 P1 &&stereoisomer [WLN]
(2S,4aR,4bS,6aS,7aS,8aS,8bS,8cR,8dR,9aR,9bR)-2,9b-Dihydroxy-4a,6a-dimethylhexadecahydro-1H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-7(7aH)-one
(2S,4aR,4bS,6aS,7aS,9aS,9bR,9cR,11aS)-2,11a-Dihydroxy-4a,6a-dimethyloctadecahydro-7H-cyclobuta[4,5]cyclopenta[1,2-a]phenanthren-7-on e
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 478.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.6±6.0 kJ/mol
Flash Point: 257.2±25.2 °C
Index of Refraction: 1.621
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.96
ACD/KOC (pH 5.5): 377.65
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.96
ACD/KOC (pH 7.4): 377.65
Polar Surface Area: 58 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 256.9±3.0 cm3

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