Found 2 results

Search term: YKOZJDPTYIDVGR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-1-Acetoxy-3-[(2S,3R,6S)-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 | C46H70O14

(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-1-Acetoxy-3-[(2S,3R,6S)-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

  • Molecular FormulaC46H70O14
  • Average mass847.040 Da
  • Monoisotopic mass846.476563 Da
  • ChemSpider ID9117100

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(2R)-3-[(2S,5R,6R,8S)-8-{(2R,3E)-4-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-{(1S,3S)-1-Acetoxy-3-[(2S,3R,6S)-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]
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, 8-[(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-6'-[(1S,3S)-1-(acetyloxy)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]octahydro-8'-hydroxy-7'-m ;ethylenespiro[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-, (αR,2S,5R,6R,8S)- [ACD/Index Name]
27-O-acetylokadaic acid

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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