ChemSpider 2D Image | (4E)-5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]pent-4-enoic acid | C31H46O10

(4E)-5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]pent-4-enoic acid

  • Molecular FormulaC31H46O10
  • Average mass578.691 Da
  • Monoisotopic mass578.309082 Da
  • ChemSpider ID23278520

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4E)-5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2-{(S)-Hydroxy[(2R,3R,5S,6S)-2-hydroxy-6-(3-hydroxy-1-propen-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispir o[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]-4-pentenoic acid [ACD/IUPAC Name]
(4E)-5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2-{(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-6-(3-hydroxyprop-1-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-yl]methyl}-6-methyl-2,3,3',3'',3a,4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl]pent-4-enoic acid
4-Pentenoic acid, 5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2,3,3',3'',3a,4',6,6'',7,7a-decahydro-2-[(S)-hydroxy[(2R,3R,5S,6S)-tetrahydro-2-hydroxy-6-[1-(hydroxymethyl)ethenyl]-3,5-dimethyl-2H-pyran-2-yl]methyl] -6-methyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)- [ACD/Index Name]
4-pentenoic acid, 5-[(2R,3aS,5S,5'S,6S,6''S,7aS)-2,3,3',3'',3a,4',6,6'',7,7a-decahydro-2-[(S)-hydroxy[(2R,3R,5S,6S)-tetrahydro-2-hydroxy-6-[1-(hydroxymethyl)ethenyl]-3,5-dimethyl-2H-pyran-2-yl]methyl]-6-methyldispiro[5H-furo[3,2-b]pyran-5,2'(5'H)-furan-5',2''-[2H]pyran]-6''-yl]-, (4E)-
22-demethylazaspiracid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 746.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.2±6.0 kJ/mol
Flash Point: 236.8±26.4 °C
Index of Refraction: 1.586
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 47.53
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 445.6±5.0 cm3

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