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ChemSpider 2D Image | 27-O-acetylokadaic acid | C46H70O14

27-O-acetylokadaic acid

  • Molecular FormulaC46H70O14
  • Average mass847.040 Da
  • Monoisotopic mass846.476563 Da
  • ChemSpider ID10479681

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 17 defined stereocentres

More details:

Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(2E)-3-[(2S,4a'R,5S,6'S,8'S,8a'R)-6'-[(3S)-1-(acetyloxy)-3-[(2S,3S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]octahydro-8'-hydroxy-7'-methylenes ;piro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-1-methyl-2-propen-1-yl]-α,5-dihydroxy-α,10-dimethyl-, (2S,5S,6S,8S)- [ACD/Index Name]
27-O-acetylokadaic acid
3-[(2S,5S,6S,8S)-8-{(3E)-4-[(2S,4a'R,5S,6'S,8'S,8a'R)-6'-{(3S)-1-Acetoxy-3-[(2S,3S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-8'-hydroxy-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b] pyran]-5-yl]-3-buten-2-yl}-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.6±6.0 kJ/mol
Flash Point: 266.0±27.8 °C
Index of Refraction: 1.576
Molar Refractivity: 219.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 54.44
ACD/KOC (pH 5.5): 157.49
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 5.21
Polar Surface Area: 189 Å2
Polarizability: 87.2±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 665.1±5.0 cm3

Click to predict properties on the Chemicalize site


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