ChemSpider 2D Image | (1R,3aS,3bS,6aS,8R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8-hydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one | C28H48O5

(1R,3aS,3bS,6aS,8R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8-hydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one

  • Molecular FormulaC28H48O5
  • Average mass464.678 Da
  • Monoisotopic mass464.350189 Da
  • ChemSpider ID103882371

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,3aS,3bS,6aS,8R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8-hydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one
(3aS,5R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5-hydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-on [German] [ACD/IUPAC Name]
(3aS,5R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dihydroxy-5,6-dimethyl-2-heptanyl]-5-hydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(3aS,5R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-Dihydroxy-5,6-diméthyl-2-heptanyl]-5-hydroxy-7a,9a-diméthylhexadécahydro-3H-benzo[c]indéno[5,4-e]oxépin-3-one [French] [ACD/IUPAC Name]
144071-55-6 [RN]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5-hydroxy-7a,9a-dimethyl-, (3aS,5R,7aR,7bS,9aS,10R,12aS,12bS)- [ACD/Index Name]
(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0(2,7).0(12,16)]octadecan-8-one
(22R,23R,24S)-3α,22,23-Trihydroxy-7-oxa-5α-ergostane-6-one
2-Deoxybrassinolide
3α,22R,23R-trihydroxy-6,7-seco-5α-campestano-6,7-lactone
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  • Miscellaneous

    • Chemical Class:

      A brassinosteroid that is brassinolide in which the hydroxy group at position 2 has been replaced by a hydrogen atom. ChEBI CHEBI:185407

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

Density: 1.1±0.1 g/cm3
Boiling Point: 616.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 196.8±19.4 °C
Index of Refraction: 1.524
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.28
ACD/KOC (pH 5.5): 3890.53
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.28
ACD/KOC (pH 7.4): 3890.53
Polar Surface Area: 87 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 424.1±3.0 cm3

Click to predict properties on the Chemicalize site


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