ChemSpider 2D Image | (1R,3R,4S,5R,6R,8R,10R,11R)-2,3-Diacetoxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-4,5-dimethylspiro[12-oxatricyclo[6.2.2.0~1,6~]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate | C29H44O10

(1R,3R,4S,5R,6R,8R,10R,11R)-2,3-Diacetoxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-4,5-dimethylspiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC29H44O10
  • Average mass552.654 Da
  • Monoisotopic mass552.293457 Da
  • ChemSpider ID8778161

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,3R,4S,5R,6R,8R,10R,11R)-2,3-Diacetoxy-5-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-4,5-dimethylspiro[12-oxatricyclo[6.2.2.01,6]dodecane-10,2'-oxiran]-11-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(13S,19R)-6α,7β-Diacetoxy-4α,18-epoxy-15,16-dihydroxyneoclerodane 19,2α-(19-0-tigloyl)hemi-acetal
(2R,4R,4aR,5R,6R,7S,8R,8aR)-5,6-bis(acetyloxy)-8-[(3S)-5-hydroxy-3-(hydroxymethyl)pentyl]-7,8-dimethyloctahydrospiro[2,4a-(epoxymethano)naphthalene-4,2'-oxiran]-9-yl (2E)-2-methylbut-2-enoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506499/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 202.0±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.68
ACD/KOC (pH 5.5): 1004.43
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.68
ACD/KOC (pH 7.4): 1004.43
Polar Surface Area: 141 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 441.6±5.0 cm3

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