ChemSpider 2D Image | XENOCLAUXIN | C28H18O11

XENOCLAUXIN

  • Molecular FormulaC28H18O11
  • Average mass530.436 Da
  • Monoisotopic mass530.084900 Da
  • ChemSpider ID58828236

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,14R,24S)-3,9,19-Trihydroxy-11,17-dimethyl-5,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaen-24-yl acetate [ACD/IUPAC Name]
(1S,14R,24S)-3,9,19-Trihydroxy-11,17-dimethyl-5,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaen-24-yl-acetat [German] [ACD/IUPAC Name]
7599-61-3 [RN]
7H-8,15b-Methano-1H,3H,12H-pyrano[3'',4'',5'':4',5']naphtho[1',2':6,7]cyclohepta[1,2,3-de]-2-benzopyran-3,7,12,14(8H)-tetrone, 16-(acetyloxy)-4,11,15-trihydroxy-6,9-dimethyl-, (8R,15bS,16S)- [ACD/Index Name]
Acétate de (1S,14R,24S)-3,9,19-trihydroxy-11,17-diméthyl-5,7,15,21-tétraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaén-24-yle [French] [ACD/IUPAC Name]
XENOCLAUXIN
[(1S,14R,24S)-5,7,19-trihydroxy-11,17-dimethyl-3,9,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
7H-8,15B-Methano-1H,3H,12H-benzo(DE)cyclohepta(1,2-G:3,4,5-D'E')bis(2)benzopyran-3,7,12,14(8H)-tetrone, 16-(acetyloxy)-4,11,15-trihydroxy-6,9-dimethyl-, (8R,15BS,16S)-

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

8P2YHR7U28 [DBID]
UNII:8P2YHR7U28 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 967.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.7±3.0 kJ/mol
Flash Point: 331.4±27.8 °C
Index of Refraction: 1.807
Molar Refractivity: 126.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 143.08
ACD/KOC (pH 5.5): 1108.53
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 14.21
Polar Surface Area: 174 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 111.5±5.0 dyne/cm
Molar Volume: 294.7±5.0 cm3

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