ChemSpider 2D Image | (1S,14R)-4,9,19-Trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1~1,16~.1~4,8~.0~2,13~.0~12,26~.0~20,25~]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaen-24-yl acetate | C28H20O11

(1S,14R)-4,9,19-Trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaen-24-yl acetate

  • Molecular FormulaC28H20O11
  • Average mass532.452 Da
  • Monoisotopic mass532.100586 Da
  • ChemSpider ID78438113

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1S,14R)-4,9,19-Trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaen-24-yl acetate [ACD/IUPAC Name]
(1S,14R)-4,9,19-Trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaen-24-yl-acetat [German] [ACD/IUPAC Name]
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-3,7,12,15(8H)-tetrone, 16-(acetyloxy)-14,14a-dihydro-4,11,14a-trihydroxy-6,9-dimethyl-, (8R,15bS )- [ACD/Index Name]
Acétate de (1S,14R)-4,9,19-trihydroxy-11,17-diméthyl-3,7,15,21-tétraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8(26),9,11,16(25),17,19-heptaén-24-yle [French] [ACD/IUPAC Name]
Bascillisporin E

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

Density: 1.8±0.1 g/cm3
Boiling Point: 976.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.0±3.0 kJ/mol
Flash Point: 333.4±27.8 °C
Index of Refraction: 1.767
Molar Refractivity: 125.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1145.00
ACD/KOC (pH 5.5): 5372.59
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 715.88
ACD/KOC (pH 7.4): 3359.04
Polar Surface Area: 174 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 103.6±5.0 dyne/cm
Molar Volume: 301.9±5.0 cm3

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