Deprecated ChemSpider Record

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ChemSpider 2D Image | (1R,2R,6S,7S,11S,12R,16S,17R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.0~1,11~.0~2,6~.0~8,10~.0~12,16~]nonadec-3-en-17-yl (2E,4E )-5-phenyl-2,4-pentadienoate | C38H38O10

(1R,2R,6S,7S,11S,12R,16S,17R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl (2E,4E )-5-phenyl-2,4-pentadienoate

  • Molecular FormulaC38H38O10
  • Average mass654.702 Da
  • Monoisotopic mass654.246521 Da
  • ChemSpider ID17215823

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 12 defined stereocentres

More details:

Date of deprecation: 15:35, Feb 10, 2016
Reason for deprecation: Deprecate record: 4 undefined stereocentres, some due to incorrect use of stereowedges

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

(1R,2R,6S,7S,10R,11S,12R,16S,17R,18S)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-y
 l (2E,4E)-5-phenyl-2,4-pentadienoate [ACD/IUPAC Name]
(1R,2R,6S,7S,10R,11S,12R,16S,17R,18S)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-y
 l-(2E,4E)-5-phenyl-2,4-pentadienoat [German] [ACD/IUPAC Name]
(1R,2R,6S,7S,11S,12R,16S,17R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl (2E,4E )-5-phenyl-2,4-pentadienoate [ACD/IUPAC Name]
(1R,2R,6S,7S,11S,12R,16S,17R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-5-oxo-14-phenyl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl-(2E,4E )-5-phenyl-2,4-pentadienoat [German] [ACD/IUPAC Name]
(2E,4E)-5-Phényl-2,4-pentadiénoate de (1R,2R,6S,7S,10R,11S,12R,16S,17R,18S)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02 ,6.08,10.012,16]nonadéc-3-én-17-yle [French] [ACD/IUPAC Name]
(2E,4E)-5-Phényl-2,4-pentadiénoate de (1R,2R,6S,7S,11S,12R,16S,17R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-5-oxo-14-phényl-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.08, 10.012,16]nonadéc-3-én-17-yle [French] [ACD/IUPAC Name]
2,4-Pentadienoic acid, 5-phenyl-, (3aR,3bS,3cR,5S,5aS,8aR,8bR,9S,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H -2,8b-epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E)- [ACD/Index Name]
2,4-Pentadienoic acid, 5-phenyl-, (3aR,3bS,5S,5aS,8aR,8bR,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-e poxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-10-yl ester, (2E,4E)- [ACD/Index Name]
5-phenyl-(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno(6,7)azulene(5,4-e)-1,3-benzodioxol-10-yl ester, (2E,4E)-2,4-pentadienoic acid
5-phenyl-(2S,3aR,3bS,3cS,4aR,5S,5aS,8aR,8bR,9R,10R,10aS)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-6-oxo-2-phenyl-6H-2,8b-epoxyoxireno(6,7)azulene(5,4-e)-1,3-benzodioxol-10-yl ester, (2E,

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 172.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62548.71
ACD/KOC (pH 5.5): 94343.90
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62533.54
ACD/KOC (pH 7.4): 94321.01
Polar Surface Area: 144 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 455.0±5.0 cm3

Click to predict properties on the Chemicalize site


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