ChemSpider 2D Image | (1S,13R,14R,17S,18S)-3,17-Dihydroxy-2,9,9,11,14,18-hexamethyl-21-methylene-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.0~1,17~.0~2,12~.0~4,10~]henicosa-4(10),5,11-trien-13-yl acetate | C27H30O10

(1S,13R,14R,17S,18S)-3,17-Dihydroxy-2,9,9,11,14,18-hexamethyl-21-methylene-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.01,17.02,12.04,10]henicosa-4(10),5,11-trien-13-yl acetate

  • Molecular FormulaC27H30O10
  • Average mass514.521 Da
  • Monoisotopic mass514.183899 Da
  • ChemSpider ID23550530

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,13R,14R,17S,18S)-3,17-Dihydroxy-2,9,9,11,14,18-hexamethyl-21-methylen-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.01,17.02,12.04,10]henicosa-4(10),5,11-trien-13-yl-acetat [German] [ACD/IUPAC Name]
(1S,13R,14R,17S,18S)-3,17-Dihydroxy-2,9,9,11,14,18-hexamethyl-21-methylene-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.01,17.02,12.04,10]henicosa-4(10),5,11-trien-13-yl acetate [ACD/IUPAC Name]
1H-6,14b-Methano-3H-furo[3,4-e]oxepino[4,3-i][3]benzoxocin-1,4,11(3aH,9H)-trione, 7-(acetyloxy)-6,7,14,14a-tetrahydro-3a,14-dihydroxy-3,6,8,9,9,14a-hexamethyl-15-methylene-, (3S,3aS,6R,7R,14bS)- [ACD/Index Name]
Acétate de (1S,13R,14R,17S,18S)-3,17-dihydroxy-2,9,9,11,14,18-hexaméthyl-21-méthylène-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.01,17.02,12.04,10]hénicosa-4(10),5,11-trién-13-yle [French] [ACD/IUPAC Name]
[(1S,13R,14R,17S,18S)-3,17-dihydroxy-2,9,9,11,14,18-hexamethyl-21-methylidene-7,16,20-trioxo-8,15,19-trioxapentacyclo[12.6.1.01,17.02,12.04,10]henicosa-4(10),5,11-trien-13-yl] acetate
CID 44715235
Compound NP-005497
NP-005497

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

Density: 1.4±0.1 g/cm3
Boiling Point: 783.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.0±6.0 kJ/mol
Flash Point: 263.9±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.97
ACD/KOC (pH 5.5): 452.24
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.86
ACD/KOC (pH 7.4): 450.88
Polar Surface Area: 146 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 361.2±5.0 cm3

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