ChemSpider 2D Image | (1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-Methoxy-6-methyl-4-hepten-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0~1,13~.0~4,12~.0~5,9~]nonadec-2-en-16-ol | C31H50O3

(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-Methoxy-6-methyl-4-hepten-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID28425534

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-Methoxy-6-methyl-4-hepten-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol [German] [ACD/IUPAC Name]
(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-Methoxy-6-methyl-4-hepten-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol [ACD/IUPAC Name]
(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-Méthoxy-6-méthyl-4-heptén-2-yl]-5,9,17,17-tétraméthyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadéc-2-én-16-ol [French] [ACD/IUPAC Name]
5,9-(Epoxymethano)-2H-cyclopenta[a]phenanthren-3-ol, 1,3,4,8,10,11,12,13,14,15,16,17-dodecahydro-17-[(1R,3E)-5-methoxy-1,5-dimethyl-3-hexen-1-yl]-4,4,13,14-tetramethyl-, (3S,5R,8S,9S,10S,13R,14S,17R)- [ACD/Index Name]
(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
[81910-39-6] [RN]
5,19-Epoxy-25-methoxycucurbita-6,23-dien-3-ol
81910-39-6 [RN]
MFCD20274855

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

Density: 1.1±0.1 g/cm3
Boiling Point: 547.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 285.0±28.7 °C
Index of Refraction: 1.545
Molar Refractivity: 140.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 109981.55
ACD/KOC (pH 5.5): 141304.20
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 109981.55
ACD/KOC (pH 7.4): 141304.20
Polar Surface Area: 39 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 443.0±5.0 cm3

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