ChemSpider 2D Image | (1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-11-(2-methyl-3-buten-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0~1,20~.0~4,19~.0~5,16~.0~6,14~.0~8,13~]hexacosa-6(14),8,10,12,20-pentaen-22-one | C32H39NO4

(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-11-(2-methyl-3-buten-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

  • Molecular FormulaC32H39NO4
  • Average mass501.656 Da
  • Monoisotopic mass501.287903 Da
  • ChemSpider ID34981554

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-11-(2-methyl-3-buten-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-on [German] [ACD/IUPAC Name]
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-11-(2-methyl-3-buten-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one [ACD/IUPAC Name]
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tétraméthyl-11-(2-méthyl-3-butén-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaén-22-one [French] [ACD/IUPAC Name]
4H-3,15a-Epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one, 10-(1,1-dimethyl-2-propen-1-yl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-, (3R,5bS,7aS,13bS,13cR ,15aS)- [ACD/Index Name]
&β;-aflatrem
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
??-Aflatrem
144446-23-1 [RN]
β-Aflatrem
β-Aflatrem
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 663.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.2±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 143.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 48108.67
ACD/KOC (pH 5.5): 78183.91
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 48108.77
ACD/KOC (pH 7.4): 78184.09
Polar Surface Area: 72 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 397.1±5.0 cm3

Click to predict properties on the Chemicalize site


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