ChemSpider 2D Image | (1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,25S)-5,7,18-Trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1~2,5~.0~3,18~.0~3,21~.0~6,15~.0~9,14~]heptacosa-8,11-diene-13,19,24,27-tetrone | C28H32O10

(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,25S)-5,7,18-Trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

  • Molecular FormulaC28H32O10
  • Average mass528.548 Da
  • Monoisotopic mass528.199524 Da
  • ChemSpider ID82826987

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,25S)-5,7,18-Trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-dien-13,19,24,27-tetron [German] [ACD/IUPAC Name]
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,25S)-5,7,18-Trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone [ACD/IUPAC Name]
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,25S)-5,7,18-Trihydroxy-1,14,21,25-tétraméthyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diène-13,19,24,27-tétrone [French] [ACD/IUPAC Name]
1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,19(1H,10H)-tetrone, 2,3,6,6a,8a,9,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6aS,8aS ,10aS,10bR,16R,16aS,17R,18aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 823.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.2±6.0 kJ/mol
Flash Point: 277.6±27.8 °C
Index of Refraction: 1.659
Molar Refractivity: 127.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 92.08
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 91.77
Polar Surface Area: 157 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 345.1±5.0 cm3

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