ChemSpider 2D Image | (2R)-2-Hydroxy-3-[(2R,5S,6S,8R)-5-hydroxy-8-{(3E)-4-[(2S,4a'R,5S,6'R,8'S,8a'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-sp iro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid | C44H68O13

(2R)-2-Hydroxy-3-[(2R,5S,6S,8R)-5-hydroxy-8-{(3E)-4-[(2S,4a'R,5S,6'R,8'S,8a'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-sp iro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid

  • Molecular FormulaC44H68O13
  • Average mass805.003 Da
  • Monoisotopic mass804.466003 Da
  • ChemSpider ID26329656

  • 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)-2-Hydroxy-3-[(2R,5S,6S,8R)-5-hydroxy-8-{(3E)-4-[(2S,4a'R,5S,6'R,8'S,8a'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-sp iro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,10-dimethyl-8-[(2E)-1-methyl-3-[(2S,4a'R,5S,6'R,8'S,8a'R)-octahydro-8'-hydroxy-6'-[(1S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-d ioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, (αR,2R,5S,6S,8R)- [ACD/Index Name]
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
(2R)-3-[(2R,5S,6S,8R)-8-[(2R,3E)-4-[(2S,4'aR,5S,6'R,8'S,8'aR)-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2R,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-7'-methylidene-hexahydrospiro[oxolane-2,2'-
1W21G5Q4N2
2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic acid
78111-17-8 [RN]
9,10-Deepithio-9,10-didehydroacanthifolicin
pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-5-hydroxy-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-hydroxy-2-methylpropanoic 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: 921.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 269.4±27.8 °C
Index of Refraction: 1.585
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 21.84
ACD/KOC (pH 5.5): 81.91
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.71
Polar Surface Area: 183 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 627.8±5.0 cm3

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