ChemSpider 2D Image | [(1R,4S,5R,8R,9R,12S,16R,19S)-8-Isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadec-13-en-19-yl]acetic acid | C30H46O3

[(1R,4S,5R,8R,9R,12S,16R,19S)-8-Isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID28424289

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

[(1R,4S,5R,8R,9R,12S,16R,19S)-8-Isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]acetic acid [ACD/IUPAC Name]
[(1R,4S,5R,8R,9R,12S,16R,19S)-8-Isopropyl-4,9,12,17,17,19-hexamethyl-18-oxopentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-en-19-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [(1R,4S,5R,8R,9R,12S,16R,19S)-8-isopropyl-4,9,12,17,17,19-hexaméthyl-18-oxopentacyclo[14.2.1.01,13.04,12.05,9]nonadéc-13-én-19-yl]acétique [French] [ACD/IUPAC Name]
[1159579-45-9] [RN]
1159579-45-9 [RN]
Alstonic acid B
MFCD20260401

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 91.5±6.0 kJ/mol
Flash Point: 303.8±19.1 °C
Index of Refraction: 1.551
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.72
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 51456.31
ACD/KOC (pH 5.5): 39421.93
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 819.10
ACD/KOC (pH 7.4): 627.53
Polar Surface Area: 54 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 414.4±5.0 cm3

Click to predict properties on the Chemicalize site


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