ChemSpider 2D Image | (4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL | C22H30O8

(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL

  • Molecular FormulaC22H30O8
  • Average mass422.469 Da
  • Monoisotopic mass422.194061 Da
  • ChemSpider ID25061222
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL
(4Z)-2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-L-arabino-L-allo-L-allo-docosa-4,9,20-trienitol
(5aS,6aR,7aS,8aR,10Z,12S,13R,14aS,16aR,17aS,18R,18aR)-13-(Hydroxymethyl)-5,5a,6a,7,7a,8a,9,12,13,14a,16a,17a,18,18a-tetradecahydro-2H-oxepino[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':6,7]ox epino[3,2-b]oxocin-12,18-diol [German] [ACD/IUPAC Name]
(5aS,6aR,7aS,8aR,10Z,12S,13R,14aS,16aR,17aS,18R,18aR)-13-(Hydroxymethyl)-5,5a,6a,7,7a,8a,9,12,13,14a,16a,17a,18,18a-tetradecahydro-2H-oxepino[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':6,7]ox epino[3,2-b]oxocine-12,18-diol [ACD/IUPAC Name]
(5aS,6aR,7aS,8aR,10Z,12S,13R,14aS,16aR,17aS,18R,18aR)-13-(Hydroxyméthyl)-5,5a,6a,7,7a,8a,9,12,13,14a,16a,17a,18,18a-tétradécahydro-2H-oxépino[2''',3''':5'',6'']pyrano[2'',3'':5',6']pyrano[2',3':6,7]ox épino[3,2-b]oxocine-12,18-diol [French] [ACD/IUPAC Name]
L-arabino-L-allo-L-allo-Docosa-4,9,20-trienitol, 2,8:7,12:11,15:14,18:17,22-pentaanhydro-4,5,6,9,10,13,19,20,21-nonadeoxy-, (4Z)- [ACD/Index Name]
(1R,3S,4R,5R,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0³,¹³.0⁵,¹¹.0¹⁷,²⁴]hexacosa-8,19,25-triene-4,21-diol
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-triene-4,21-diol

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

9446412 [DBID]
  • Miscellaneous
    • Chemical Class:

      A <stereo>trans</stereo>-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. ChEBI CHEBI:59526
      A trans-fused organic heteropentacyclic compound consisting of an oxacyclooctene, an oxepane, two pyrans and a further oxepane ring fused in a linear sequence. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59526

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 663.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±6.0 kJ/mol
Flash Point: 355.2±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.79
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.79
Polar Surface Area: 107 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 332.9±3.0 cm3

Click to predict properties on the Chemicalize site






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